(1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

About (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 144609513) has the molecular formula C35H45FN4O8S and a molecular weight of 700.83 g/mol. Its IUPAC name is (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name	(1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID	144609513
Molecular Formula	C35H45FN4O8S
Molecular Weight	700.83 g/mol
Exact Mass	700.29
IUPAC Name	(1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILES	COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N3C2)c2cc(F)c(OC)cc2n1
InChI	InChI=1S/C35H45FN4O8S/c1-20-8-6-7-9-22-18-35(22,33(43)39-49(44,45)34(3)10-11-34)38-32(42)27-14-23(19-40(27)31(41)13-21(2)12-20)48-28-17-30(47-5)37-26-16-29(46-4)25(36)15-24(26)28/h7,9,15-17,20-23,27H,6,8,10-14,18-19H2,1-5H3,(H,38,42)(H,39,43)/b9-7-/t20-,21-,22-,23-,27+,35-/m1/s1
InChIKey	UMXHMSWORWHJNU-IYZMWINHSA-N
XLogP	4.02
TPSA	153.23 Å²
H-Bond Donors	2
H-Bond Acceptors	9
Rotatable Bonds	7
Heavy Atoms	49
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	700.83
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The IUPAC name of (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 144609513) is (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

What is the SMILES notation for (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The canonical SMILES for (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is COc1cc(O[C@@H]2C[C@H]3C(=O)N[C@]4(C(=O)NS(=O)(=O)C5(C)CC5)C[C@H]4/C=C\CC[C@@H](C)C[C@@H](C)CC(=O)N3C2)c2cc(F)c(OC)cc2n1.

What is the InChIKey of (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

The InChIKey is UMXHMSWORWHJNU-IYZMWINHSA-N. The full InChI is InChI=1S/C35H45FN4O8S/c1-20-8-6-7-9-22-18-35(22,33(43)39-49(44,45)34(3)10-11-34)38-32(42)27-14-23(19-40(27)31(41)13-21(2)12-20)48-28-17-30(47-5)37-26-16-29(46-4)25(36)15-24(26)28/h7,9,15-17,20-23,27H,6,8,10-14,18-19H2,1-5H3,(H,38,42)(H,39,43)/b9-7-/t20-,21-,22-,23-,27+,35-/m1/s1.

What are the key properties of (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?

(1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 700.83 g/mol, XLogP of 4.02, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,4R,6S,7Z,11R,13R,18R)-18-(6-fluoro-2,7-dimethoxyquinolin-4-yl)oxy-11,13-dimethyl-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 144609513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).