[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

C43H53F2N4O8P — CID 163808135

IUPAC[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
SMILESCCOc1cc(OC2C[C@H]3C(=O)N[C@]4(P(=O)(O)Cc5c(F)cccc5F)C[C@H]4CCCCC4=C([C@@H](NC(=O)OC5CCCC5)CC4)N3C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C43H53F2N4O8P/c1-4-55-38-21-37(30-17-19-36(54-3)25(2)39(30)47-38)56-29-20-35-41(50)48-43(58(52,53)24-31-32(44)14-9-15-33(31)45)22-27(43)11-6-5-10-26-16-18-34(40(26)49(35)23-29)46-42(51)57-28-12-7-8-13-28/h9,14-15,17,19,21,27-29,34-35H,4-8,10-13,16,18,20,22-24H2,1-3H3,(H,46,51)(H,48,50)(H,52,53)/t27-,29?,34+,35+,43+/m1/s1
InChIKeyNKWAIRCLFYOPMV-IHRYFOMOSA-N
MW822.89 g/mol
LogP8.01
Rot. Bonds10

About [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid

[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (PubChem CID 163808135) has the molecular formula C43H53F2N4O8P and a molecular weight of 822.89 g/mol. Its IUPAC name is [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.

Molecular Properties

Compound Name[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
PubChem CID163808135
Molecular FormulaC43H53F2N4O8P
Molecular Weight822.89 g/mol
Exact Mass822.36
IUPAC Name[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
SMILESCCOc1cc(OC2C[C@H]3C(=O)N[C@]4(P(=O)(O)Cc5c(F)cccc5F)C[C@H]4CCCCC4=C([C@@H](NC(=O)OC5CCCC5)CC4)N3C2)c2ccc(OC)c(C)c2n1
InChIInChI=1S/C43H53F2N4O8P/c1-4-55-38-21-37(30-17-19-36(54-3)25(2)39(30)47-38)56-29-20-35-41(50)48-43(58(52,53)24-31-32(44)14-9-15-33(31)45)22-27(43)11-6-5-10-26-16-18-34(40(26)49(35)23-29)46-42(51)57-28-12-7-8-13-28/h9,14-15,17,19,21,27-29,34-35H,4-8,10-13,16,18,20,22-24H2,1-3H3,(H,46,51)(H,48,50)(H,52,53)/t27-,29?,34+,35+,43+/m1/s1
InChIKeyNKWAIRCLFYOPMV-IHRYFOMOSA-N
XLogP8.01
TPSA148.55 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.89
LogP ≤ 58.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid with MolForge

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Related Compounds

[(1S,4S,6S,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-8-methyl-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 91499730
[(1S,4S,6R,13R,14S,18R)-18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-13-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 88972663
cyclopentyl N-[(1S,4R,6S,13S,18R)-4-(dimethylsulfamoylcarbamoyl)-18-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-13-yl]carbamate
CID 23328338
[(1S,4S,6R,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-[7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-2,15-dioxo-12-oxa-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid
CID 88955114
[(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
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
(6S,7Z,14S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 70332280
(1S,4R,6R,7Z,14S,18R)-14-(cyclopentyloxycarbonylamino)-18-(2-ethoxy-8-methylsulfanylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 59379063
methyl (1S,4R,7Z,14S,18R)-18-[2-(2-bromoacetyl)-7-methoxy-8-methylquinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylate
CID 59126970
(1S,4R,6R,7Z,13S,18R)-13-(cyclopentyloxycarbonylamino)-18-(2,7-dimethoxy-8-methylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973547
(1S,4R,6R,7Z,13S,18R)-18-(8-bromo-2-ethoxy-7-methoxyquinolin-4-yl)oxy-13-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 11973417
[18-[8-chloro-7-methoxy-2-[2-(propan-2-ylamino)-1,3-thiazol-4-yl]quinolin-4-yl]oxy-14-(cyclopentyloxycarbonylamino)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadecan-4-yl]-[(2,6-difluorophenyl)methyl]-oxophosphanium
CID 123507824

Frequently Asked Questions

What is the IUPAC name of [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The IUPAC name of [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid (CID 163808135) is [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid.
What is the SMILES notation for [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The canonical SMILES for [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is CCOc1cc(OC2C[C@H]3C(=O)N[C@]4(P(=O)(O)Cc5c(F)cccc5F)C[C@H]4CCCCC4=C([C@@H](NC(=O)OC5CCCC5)CC4)N3C2)c2ccc(OC)c(C)c2n1.
What is the InChIKey of [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
The InChIKey is NKWAIRCLFYOPMV-IHRYFOMOSA-N. The full InChI is InChI=1S/C43H53F2N4O8P/c1-4-55-38-21-37(30-17-19-36(54-3)25(2)39(30)47-38)56-29-20-35-41(50)48-43(58(52,53)24-31-32(44)14-9-15-33(31)45)22-27(43)11-6-5-10-26-16-18-34(40(26)49(35)23-29)46-42(51)57-28-12-7-8-13-28/h9,14-15,17,19,21,27-29,34-35H,4-8,10-13,16,18,20,22-24H2,1-3H3,(H,46,51)(H,48,50)(H,52,53)/t27-,29?,34+,35+,43+/m1/s1.
What are the key properties of [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid?
[(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid has a molecular weight of 822.89 g/mol, XLogP of 8.01, 10 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(6S,9S,11R,19S)-19-(cyclopentyloxycarbonylamino)-4-(2-ethoxy-7-methoxy-8-methylquinolin-4-yl)oxy-7-oxo-2,8-diazatetracyclo[14.3.0.02,6.09,11]nonadec-1(16)-en-9-yl]-[(2,6-difluorophenyl)methyl]phosphinic acid is sourced from PubChem (CID 163808135), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).