[(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C46H54F3N6O8PS — CID 59682432

About [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 59682432) has the molecular formula C46H54F3N6O8PS and a molecular weight of 939.01 g/mol. Its IUPAC name is [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

• Compound Name: [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• PubChem CID: 59682432
• Molecular Formula: C46H54F3N6O8PS
• Molecular Weight: 939.01 g/mol
• Exact Mass: 938.34
• IUPAC Name: [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
• SMILES: COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1F
• InChI: InChI=1S/C46H54F3N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(49)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(47)15-11-16-33(31)48)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h7,11-12,15-16,18-19,21,25-29,34,37H,4-6,8-10,13-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/b12-7-/t27-,29+,34-,37-,46-/m0/s1
• InChIKey: NHGYGDBOQWZTFY-NRRJPWDESA-N
• XLogP: 8.81
• TPSA: 181.31 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	939.01
LogP ≤ 5	8.81
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

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 [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The IUPAC name of [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 59682432) is [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

What is the SMILES notation for [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The canonical SMILES for [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is COc1ccc2c(O[C@@H]3C[C@H]4C(=O)N[C@]5(P(=O)(O)Cc6c(F)cccc6F)C[C@@H]5/C=C\CCCCC[C@H](NC(=O)OC5CCCC5)C(=O)N4C3)cc(-c3csc(NC(C)C)n3)nc2c1F.

What is the InChIKey of [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

The InChIKey is NHGYGDBOQWZTFY-NRRJPWDESA-N. The full InChI is InChI=1S/C46H54F3N6O8PS/c1-26(2)50-44-52-36(25-65-44)35-21-39(30-18-19-38(61-3)40(49)41(30)51-35)62-29-20-37-42(56)54-46(64(59,60)24-31-32(47)15-11-16-33(31)48)22-27(46)12-7-5-4-6-8-17-34(43(57)55(37)23-29)53-45(58)63-28-13-9-10-14-28/h7,11-12,15-16,18-19,21,25-29,34,37H,4-6,8-10,13-14,17,20,22-24H2,1-3H3,(H,50,52)(H,53,58)(H,54,56)(H,59,60)/b12-7-/t27-,29+,34-,37-,46-/m0/s1.

What are the key properties of [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?

[(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 939.01 g/mol, XLogP of 8.81, 11 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,4S,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[8-fluoro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 59682432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).