methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

C30H30ClF2N5O5 — CID 138526438

About methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate

methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (PubChem CID 138526438) has the molecular formula C30H30ClF2N5O5 and a molecular weight of 614.05 g/mol. Its IUPAC name is methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

Molecular Properties

• Compound Name: methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• PubChem CID: 138526438
• Molecular Formula: C30H30ClF2N5O5
• Molecular Weight: 614.05 g/mol
• Exact Mass: 613.19
• IUPAC Name: methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate
• SMILES: COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/CC(N1CC[C@H](c3cc(Cl)ccc3OC(F)F)CC1=O)c1ncc-2[nH]1
• InChI: InChI=1S/C30H30ClF2N5O5/c1-42-30(41)35-19-8-9-20-22(15-19)36-26(39)6-4-2-3-5-24(28-34-16-23(20)37-28)38-12-11-17(13-27(38)40)21-14-18(31)7-10-25(21)43-29(32)33/h2-3,7-10,14-17,24,29H,4-6,11-13H2,1H3,(H,34,37)(H,35,41)(H,36,39)/b3-2+/t17-,24?/m0/s1
• InChIKey: BHRZJWUJFBXGOS-XBEDCLMYSA-N
• XLogP: 6.64
• TPSA: 125.65 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	614.05
LogP ≤ 5	6.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The IUPAC name of methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate (CID 138526438) is methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate.

What is the SMILES notation for methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The canonical SMILES for methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is COC(=O)Nc1ccc2c(c1)NC(=O)CC/C=C/CC(N1CC[C@H](c3cc(Cl)ccc3OC(F)F)CC1=O)c1ncc-2[nH]1.

What is the InChIKey of methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

The InChIKey is BHRZJWUJFBXGOS-XBEDCLMYSA-N. The full InChI is InChI=1S/C30H30ClF2N5O5/c1-42-30(41)35-19-8-9-20-22(15-19)36-26(39)6-4-2-3-5-24(28-34-16-23(20)37-28)38-12-11-17(13-27(38)40)21-14-18(31)7-10-25(21)43-29(32)33/h2-3,7-10,14-17,24,29H,4-6,11-13H2,1H3,(H,34,37)(H,35,41)(H,36,39)/b3-2+/t17-,24?/m0/s1.

What are the key properties of methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate?

methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate has a molecular weight of 614.05 g/mol, XLogP of 6.64, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl N-[(12E)-15-[(4S)-4-[5-chloro-2-(difluoromethoxy)phenyl]-2-oxopiperidin-1-yl]-9-oxo-8,17,19-triazatricyclo[14.2.1.02,7]nonadeca-1(18),2(7),3,5,12,16-hexaen-5-yl]carbamate is sourced from PubChem (CID 138526438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).