cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

C48H54ClF2N4O8P — CID 91180762

About cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate

cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (PubChem CID 91180762) has the molecular formula C48H54ClF2N4O8P and a molecular weight of 919.40 g/mol. Its IUPAC name is cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

Molecular Properties

• Compound Name: cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• PubChem CID: 91180762
• Molecular Formula: C48H54ClF2N4O8P
• Molecular Weight: 919.40 g/mol
• Exact Mass: 918.33
• IUPAC Name: cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
• SMILES: CCOP(=O)(Cc1c(F)cccc1F)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc4c(Cl)c(OC)ccc34)C[C@H]1C(=O)N2
• InChI: InChI=1S/C48H54ClF2N4O8P/c1-3-61-64(59,29-35-36(50)20-14-21-37(35)51)48-27-31(48)17-10-5-4-6-11-22-38(53-47(58)63-32-18-12-13-19-32)46(57)55-28-33(25-40(55)45(56)54-48)62-42-26-39(30-15-8-7-9-16-30)52-44-34(42)23-24-41(60-2)43(44)49/h7-10,14-17,20-21,23-24,26,31-33,38,40H,3-6,11-13,18-19,22,25,27-29H2,1-2H3,(H,53,58)(H,54,56)/t31-,33-,38+,40+,48+,64?/m1/s1
• InChIKey: SANYENNSJBQSQR-WXNUFCJDSA-N
• XLogP: 10.10
• TPSA: 145.39 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 11
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.40
LogP ≤ 5	10.10
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The IUPAC name of cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate (CID 91180762) is cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate.

What is the SMILES notation for cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The canonical SMILES for cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is CCOP(=O)(Cc1c(F)cccc1F)[C@@]12C[C@H]1C=CCCCCC[C@H](NC(=O)OC1CCCC1)C(=O)N1C[C@H](Oc3cc(-c4ccccc4)nc4c(Cl)c(OC)ccc34)C[C@H]1C(=O)N2.

What is the InChIKey of cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

The InChIKey is SANYENNSJBQSQR-WXNUFCJDSA-N. The full InChI is InChI=1S/C48H54ClF2N4O8P/c1-3-61-64(59,29-35-36(50)20-14-21-37(35)51)48-27-31(48)17-10-5-4-6-11-22-38(53-47(58)63-32-18-12-13-19-32)46(57)55-28-33(25-40(55)45(56)54-48)62-42-26-39(30-15-8-7-9-16-30)52-44-34(42)23-24-41(60-2)43(44)49/h7-10,14-17,20-21,23-24,26,31-33,38,40H,3-6,11-13,18-19,22,25,27-29H2,1-2H3,(H,53,58)(H,54,56)/t31-,33-,38+,40+,48+,64?/m1/s1.

What are the key properties of cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate?

cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate has a molecular weight of 919.40 g/mol, XLogP of 10.10, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for cyclopentyl N-[(1S,4S,6S,14S,18R)-18-(8-chloro-7-methoxy-2-phenylquinolin-4-yl)oxy-4-[(2,6-difluorophenyl)methyl-ethoxyphosphoryl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate is sourced from PubChem (CID 91180762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).