methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

C34H35ClFN5O6 — CID 129102241

About methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate

methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (PubChem CID 129102241) has the molecular formula C34H35ClFN5O6 and a molecular weight of 664.13 g/mol. Its IUPAC name is methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• PubChem CID: 129102241
• Molecular Formula: C34H35ClFN5O6
• Molecular Weight: 664.13 g/mol
• Exact Mass: 663.23
• IUPAC Name: methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1cc-2nc(C(C)C)c1
• InChI: InChI=1S/C34H35ClFN5O6/c1-18(2)25-14-19-15-26(38-25)22-9-8-20(37-32(44)46-3)16-27(22)39-28(42)7-5-4-6-21(19)31(43)41-13-12-34(17-41)29-24(40-33(45)47-34)11-10-23(35)30(29)36/h8-11,14-16,18,21H,4-7,12-13,17H2,1-3H3,(H,37,44)(H,39,42)(H,40,45)/t21?,34-/m0/s1
• InChIKey: KHVZBYKRJUQXBS-GVWUWIDXSA-N
• XLogP: 7.13
• TPSA: 138.96 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	664.13
LogP ≤ 5	7.13
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate (CID 129102241) is methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCCC(C(=O)N1CC[C@@]3(C1)OC(=O)Nc1ccc(Cl)c(F)c13)c1cc-2nc(C(C)C)c1.

What is the InChIKey of methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

The InChIKey is KHVZBYKRJUQXBS-GVWUWIDXSA-N. The full InChI is InChI=1S/C34H35ClFN5O6/c1-18(2)25-14-19-15-26(38-25)22-9-8-20(37-32(44)46-3)16-27(22)39-28(42)7-5-4-6-21(19)31(43)41-13-12-34(17-41)29-24(40-33(45)47-34)11-10-23(35)30(29)36/h8-11,14-16,18,21H,4-7,12-13,17H2,1-3H3,(H,37,44)(H,39,42)(H,40,45)/t21?,34-/m0/s1.

What are the key properties of methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate?

methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate has a molecular weight of 664.13 g/mol, XLogP of 7.13, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[14-[(4R)-6-chloro-5-fluoro-2-oxospiro[1H-3,1-benzoxazine-4,3'-pyrrolidine]-1'-carbonyl]-9-oxo-17-propan-2-yl-8,18-diazatricyclo[13.3.1.02,7]nonadeca-1(18),2(7),3,5,15(19),16-hexaen-5-yl]carbamate is sourced from PubChem (CID 129102241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).