ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

C116H132BrClFN17O26 — CID 157416548

About ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate

ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (PubChem CID 157416548) has the molecular formula C116H132BrClFN17O26 and a molecular weight of 2314.78 g/mol. Its IUPAC name is ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

Molecular Properties

• Compound Name: ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• PubChem CID: 157416548
• Molecular Formula: C116H132BrClFN17O26
• Molecular Weight: 2314.78 g/mol
• Exact Mass: 2311.84
• IUPAC Name: ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate
• SMILES: CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=C(Br)CC1=N2.CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=C(C)CC1=N2.CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=CCC1=N2.COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)C1=NC2=C(C)C1.COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)O)C1=NC2=C(C)C1
• InChI: InChI=1S/C32H33ClFN5O6.C22H27N3O5.C21H24BrN3O5.C21H25N3O5.C20H23N3O5/c1-17-14-23-20(6-3-4-7-25(40)36-24-15-18(35-30(42)44-2)8-9-19(24)28(17)37-23)29(41)39-13-5-12-32(16-39)26-22(38-31(43)45-32)11-10-21(33)27(26)34;1-4-30-21(27)16-7-5-6-8-19(26)24-18-12-14(23-22(28)29-3)9-10-15(18)20-13(2)11-17(16)25-20;1-3-30-20(27)14-6-4-5-7-18(26)24-16-10-12(23-21(28)29-2)8-9-13(16)19-15(22)11-17(14)25-19;1-3-29-20(26)15-6-4-5-7-19(25)24-18-12-13(22-21(27)28-2)8-9-14(18)16-10-11-17(15)23-16;1-11-9-15-14(19(25)26)5-3-4-6-17(24)22-16-10-12(21-20(27)28-2)7-8-13(16)18(11)23-15/h8-11,15,20H,3-7,12-14,16H2,1-2H3,(H,35,42)(H,36,40)(H,38,43);9-10,12,16H,4-8,11H2,1-3H3,(H,23,28)(H,24,26);8-10,14H,3-7,11H2,1-2H3,(H,23,28)(H,24,26);8-10,12,15H,3-7,11H2,1-2H3,(H,22,27)(H,24,25);7-8,10,14H,3-6,9H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t20?,32-;;;;/m0..../s1
• InChIKey: BOXKHLMYPYGRCG-MXAKWVSSSA-N
• XLogP: 22.44
• TPSA: 573.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 30
• Rotatable Bonds: 13
• Heavy Atoms: 162
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2314.78
LogP ≤ 5	22.44
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The IUPAC name of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate (CID 157416548) is ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate.

What is the SMILES notation for ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The canonical SMILES for ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=C(Br)CC1=N2.CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=C(C)CC1=N2.CCOC(=O)C1CCCCC(=O)Nc2cc(NC(=O)OC)ccc2C2=CCC1=N2.COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)C1=NC2=C(C)C1.COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)O)C1=NC2=C(C)C1.

What is the InChIKey of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

The InChIKey is BOXKHLMYPYGRCG-MXAKWVSSSA-N. The full InChI is InChI=1S/C32H33ClFN5O6.C22H27N3O5.C21H24BrN3O5.C21H25N3O5.C20H23N3O5/c1-17-14-23-20(6-3-4-7-25(40)36-24-15-18(35-30(42)44-2)8-9-19(24)28(17)37-23)29(41)39-13-5-12-32(16-39)26-22(38-31(43)45-32)11-10-21(33)27(26)34;1-4-30-21(27)16-7-5-6-8-19(26)24-18-12-14(23-22(28)29-3)9-10-15(18)20-13(2)11-17(16)25-20;1-3-30-20(27)14-6-4-5-7-18(26)24-16-10-12(23-21(28)29-2)8-9-13(16)19-15(22)11-17(14)25-19;1-3-29-20(26)15-6-4-5-7-19(25)24-18-12-13(22-21(27)28-2)8-9-14(18)16-10-11-17(15)23-16;1-11-9-15-14(19(25)26)5-3-4-6-17(24)22-16-10-12(21-20(27)28-2)7-8-13(16)18(11)23-15/h8-11,15,20H,3-7,12-14,16H2,1-2H3,(H,35,42)(H,36,40)(H,38,43);9-10,12,16H,4-8,11H2,1-3H3,(H,23,28)(H,24,26);8-10,14H,3-7,11H2,1-2H3,(H,23,28)(H,24,26);8-10,12,15H,3-7,11H2,1-2H3,(H,22,27)(H,24,25);7-8,10,14H,3-6,9H2,1-2H3,(H,21,27)(H,22,24)(H,25,26)/t20?,32-;;;;/m0..../s1.

What are the key properties of ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate?

ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate has a molecular weight of 2314.78 g/mol, XLogP of 22.44, 13 rotatable bonds, 12 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 17-bromo-5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;ethyl 5-(methoxycarbonylamino)-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylate;5-(methoxycarbonylamino)-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaene-14-carboxylic acid;methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-17-methyl-9-oxo-8,18-diazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15(18)-pentaen-5-yl]carbamate is sourced from PubChem (CID 157416548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).