methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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

C30H27ClF2N6O4 — CID 139208766

About methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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 139208766) has the molecular formula C30H27ClF2N6O4 and a molecular weight of 609.03 g/mol. Its IUPAC name is methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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: 139208766
• Molecular Formula: C30H27ClF2N6O4
• Molecular Weight: 609.03 g/mol
• Exact Mass: 608.18
• IUPAC Name: methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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](NC(=O)c1cn(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1
• InChI: InChI=1S/C30H27ClF2N6O4/c1-16-4-3-5-22(37-29(41)25-14-39(15-35-25)27-21(32)9-8-20(31)26(27)33)24-12-17(10-11-34-24)19-7-6-18(36-30(42)43-2)13-23(19)38-28(16)40/h6-16,22H,3-5H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1
• InChIKey: ZHTFAOPBJGTZTJ-ZHRRBRCNSA-N
• XLogP: 6.27
• TPSA: 127.24 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.03
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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 139208766) is methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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](NC(=O)c1cn(-c3c(F)ccc(Cl)c3F)cn1)c1cc-2ccn1.

What is the InChIKey of methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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 ZHTFAOPBJGTZTJ-ZHRRBRCNSA-N. The full InChI is InChI=1S/C30H27ClF2N6O4/c1-16-4-3-5-22(37-29(41)25-14-39(15-35-25)27-21(32)9-8-20(31)26(27)33)24-12-17(10-11-34-24)19-7-6-18(36-30(42)43-2)13-23(19)38-28(16)40/h6-16,22H,3-5H2,1-2H3,(H,36,42)(H,37,41)(H,38,40)/t16-,22+/m1/s1.

What are the key properties of methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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 609.03 g/mol, XLogP of 6.27, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(10R,14S)-14-[[1-(3-chloro-2,6-difluorophenyl)imidazole-4-carbonyl]amino]-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 139208766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).