methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

C30H31ClN6O6 — CID 129101939

IUPACmethyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@@H](C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1
InChIInChI=1S/C30H31ClN6O6/c1-42-28(40)33-18-8-9-19-23(14-18)34-25(38)6-3-2-5-20(26-32-15-24(19)35-26)27(39)37-12-4-11-30(16-37)21-13-17(31)7-10-22(21)36-29(41)43-30/h7-10,13-15,20H,2-6,11-12,16H2,1H3,(H,32,35)(H,33,40)(H,34,38)(H,36,41)/t20-,30+/m1/s1
InChIKeyFMGVKPVYLMWPNE-KEEVHDRGSA-N
MW607.07 g/mol
LogP5.58
Rot. Bonds2

About methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate

methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (PubChem CID 129101939) has the molecular formula C30H31ClN6O6 and a molecular weight of 607.07 g/mol. Its IUPAC name is methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.

Molecular Properties

Compound Namemethyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
PubChem CID129101939
Molecular FormulaC30H31ClN6O6
Molecular Weight607.07 g/mol
Exact Mass606.20
IUPAC Namemethyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate
SMILESCOC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@@H](C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1
InChIInChI=1S/C30H31ClN6O6/c1-42-28(40)33-18-8-9-19-23(14-18)34-25(38)6-3-2-5-20(26-32-15-24(19)35-26)27(39)37-12-4-11-30(16-37)21-13-17(31)7-10-22(21)36-29(41)43-30/h7-10,13-15,20H,2-6,11-12,16H2,1H3,(H,32,35)(H,33,40)(H,34,38)(H,36,41)/t20-,30+/m1/s1
InChIKeyFMGVKPVYLMWPNE-KEEVHDRGSA-N
XLogP5.58
TPSA154.75 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500607.07
LogP ≤ 55.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Analyze methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The IUPAC name of methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate (CID 129101939) is methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate.
What is the SMILES notation for methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The canonical SMILES for methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CCCC[C@@H](C(=O)N1CCC[C@@]3(C1)OC(=O)Nc1ccc(Cl)cc13)c1ncc-2[nH]1.
What is the InChIKey of methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
The InChIKey is FMGVKPVYLMWPNE-KEEVHDRGSA-N. The full InChI is InChI=1S/C30H31ClN6O6/c1-42-28(40)33-18-8-9-19-23(14-18)34-25(38)6-3-2-5-20(26-32-15-24(19)35-26)27(39)37-12-4-11-30(16-37)21-13-17(31)7-10-22(21)36-29(41)43-30/h7-10,13-15,20H,2-6,11-12,16H2,1H3,(H,32,35)(H,33,40)(H,34,38)(H,36,41)/t20-,30+/m1/s1.
What are the key properties of methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate?
methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate has a molecular weight of 607.07 g/mol, XLogP of 5.58, 2 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[(14R)-14-[(4R)-6-chloro-2-oxospiro[1H-3,1-benzoxazine-4,3'-piperidine]-1'-carbonyl]-9-oxo-8,16,18-triazatricyclo[13.2.1.02,7]octadeca-1(17),2(7),3,5,15-pentaen-5-yl]carbamate is sourced from PubChem (CID 129101939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).