methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

C31H27ClF2N4O3 — CID 139268775

About methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate

methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (PubChem CID 139268775) has the molecular formula C31H27ClF2N4O3 and a molecular weight of 577.03 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• PubChem CID: 139268775
• Molecular Formula: C31H27ClF2N4O3
• Molecular Weight: 577.03 g/mol
• Exact Mass: 576.17
• IUPAC Name: methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1
• InChI: InChI=1S/C31H27ClF2N4O3/c1-17-4-3-5-22(25-11-6-19(16-36-25)28-24(33)10-9-23(32)29(28)34)26-14-18(12-13-35-26)21-8-7-20(37-31(40)41-2)15-27(21)38-30(17)39/h6-17,22H,3-5H2,1-2H3,(H,37,40)(H,38,39)/t17-,22+/m1/s1
• InChIKey: NQGUTBDYFCEIRW-VGSWGCGISA-N
• XLogP: 7.81
• TPSA: 93.21 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	577.03
LogP ≤ 5	7.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate (CID 139268775) is methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)[C@H](C)CCC[C@@H](c1ccc(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1.

What is the InChIKey of methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

The InChIKey is NQGUTBDYFCEIRW-VGSWGCGISA-N. The full InChI is InChI=1S/C31H27ClF2N4O3/c1-17-4-3-5-22(25-11-6-19(16-36-25)28-24(33)10-9-23(32)29(28)34)26-14-18(12-13-35-26)21-8-7-20(37-31(40)41-2)15-27(21)38-30(17)39/h6-17,22H,3-5H2,1-2H3,(H,37,40)(H,38,39)/t17-,22+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate?

methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate has a molecular weight of 577.03 g/mol, XLogP of 7.81, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[5-(3-chloro-2,6-difluorophenyl)-2-pyridinyl]-10-methyl-9-oxo-8,16-diazatricyclo[13.3.1.02,7]nonadeca-1(19),2(7),3,5,15,17-hexaen-5-yl]carbamate is sourced from PubChem (CID 139268775), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).