[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

C35H43FN4O10S — CID 118599982

IUPAC[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCOC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)O
InChIInChI=1S/C35H43FN4O10S/c1-48-19-21-8-5-3-4-6-10-22-17-35(22,33(43)39-51(46,47)24-12-13-24)38-31(41)27-15-23(18-40(27)32(42)30(21)37-34(44)45)50-28-11-7-9-20-14-29(49-2)26(36)16-25(20)28/h6-7,9-11,14,16,21-24,27,30,37H,3-5,8,12-13,15,17-19H2,1-2H3,(H,38,41)(H,39,43)(H,44,45)/b10-6-/t21-,22+,23+,27-,30-,35+/m0/s1
InChIKeyNFEXIOWIPMIDIP-SVSRLFNXSA-N
MW730.81 g/mol
LogP2.85
Rot. Bonds9

About [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid

[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (PubChem CID 118599982) has the molecular formula C35H43FN4O10S and a molecular weight of 730.81 g/mol. Its IUPAC name is [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.

Molecular Properties

Compound Name[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
PubChem CID118599982
Molecular FormulaC35H43FN4O10S
Molecular Weight730.81 g/mol
Exact Mass730.27
IUPAC Name[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
SMILESCOC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)O
InChIInChI=1S/C35H43FN4O10S/c1-48-19-21-8-5-3-4-6-10-22-17-35(22,33(43)39-51(46,47)24-12-13-24)38-31(41)27-15-23(18-40(27)32(42)30(21)37-34(44)45)50-28-11-7-9-20-14-29(49-2)26(36)16-25(20)28/h6-7,9-11,14,16,21-24,27,30,37H,3-5,8,12-13,15,17-19H2,1-2H3,(H,38,41)(H,39,43)(H,44,45)/b10-6-/t21-,22+,23+,27-,30-,35+/m0/s1
InChIKeyNFEXIOWIPMIDIP-SVSRLFNXSA-N
XLogP2.85
TPSA189.67 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms51
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500730.81
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid with MolForge

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Related Compounds

[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(8-fluoro-9-methoxy-2,3-dihydro-1H-pyrano[2,3-c]isoquinolin-6-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416589
[(1S,4R,6S,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6,7-dimethoxyisoquinolin-1-yl)oxy-11,13-dimethyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118416228
[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[(7-fluoro-4-methoxy-1-oxo-2H-isoquinolin-3-yl)oxy]-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 122698701
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-(methoxymethyl)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 90399728
[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 123230527
[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3,9-difluorophenanthridin-6-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 68501473
(1S,4R,14S,18R)-14-amino-N-cyclopropylsulfonyl-18-(7-methoxy-2-phenylquinolin-4-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 91252097
CID 59990358
CID 59990358
[(1S,4R,6S,7Z,11R,13R,14S,18R)-18-(4,5-dimethoxyquinazolin-2-yl)oxy-13-(methoxymethyl)-11-methyl-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid
CID 118600005
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,11S,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 78320550
tert-butyl N-[(1S,4R,6S,7Z,11R,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-13-ethyl-18-[6-fluoro-7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-11-methyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 118430017
(1,1,1-trifluoro-2-methylpropan-2-yl) N-[(1S,4S,6R,7Z,13R,14S,18R)-18-(6-methoxyisoquinolin-1-yl)oxy-13-(methoxymethyl)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 78324020

Frequently Asked Questions

What is the IUPAC name of [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The IUPAC name of [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid (CID 118599982) is [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid.
What is the SMILES notation for [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The canonical SMILES for [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is COC[C@@H]1CCCC/C=C\[C@@H]2C[C@@]2(C(=O)NS(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](Oc3cccc4cc(OC)c(F)cc34)CN2C(=O)[C@H]1NC(=O)O.
What is the InChIKey of [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
The InChIKey is NFEXIOWIPMIDIP-SVSRLFNXSA-N. The full InChI is InChI=1S/C35H43FN4O10S/c1-48-19-21-8-5-3-4-6-10-22-17-35(22,33(43)39-51(46,47)24-12-13-24)38-31(41)27-15-23(18-40(27)32(42)30(21)37-34(44)45)50-28-11-7-9-20-14-29(49-2)26(36)16-25(20)28/h6-7,9-11,14,16,21-24,27,30,37H,3-5,8,12-13,15,17-19H2,1-2H3,(H,38,41)(H,39,43)(H,44,45)/b10-6-/t21-,22+,23+,27-,30-,35+/m0/s1.
What are the key properties of [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid?
[(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid has a molecular weight of 730.81 g/mol, XLogP of 2.85, 9 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,4R,6S,7Z,13R,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-6-methoxynaphthalen-1-yl)oxy-13-(methoxymethyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamic acid is sourced from PubChem (CID 118599982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).