N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide

C35H40FN7O7S2 — CID 140655201

IUPACN-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3cscn3)C(=O)N2C1
InChIInChI=1S/C35H40FN7O7S2/c1-20-31(40-28-23(36)10-8-12-24(28)38-20)50-22-15-27-30(45)41-35(33(47)42-52(48,49)34(2)13-14-34)16-21(35)9-6-4-3-5-7-11-25(32(46)43(27)17-22)39-29(44)26-18-51-19-37-26/h6,8-10,12,18-19,21-22,25,27H,3-5,7,11,13-17H2,1-2H3,(H,39,44)(H,41,45)(H,42,47)/b9-6-/t21?,22-,25+,27+,35-/m1/s1
InChIKeyIXQFTIMZIDPOJC-MBHJFXQASA-N
MW753.88 g/mol
LogP3.07
Rot. Bonds7

About N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide

N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide (PubChem CID 140655201) has the molecular formula C35H40FN7O7S2 and a molecular weight of 753.88 g/mol. Its IUPAC name is N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide.

Molecular Properties

Compound NameN-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
PubChem CID140655201
Molecular FormulaC35H40FN7O7S2
Molecular Weight753.88 g/mol
Exact Mass753.24
IUPAC NameN-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
SMILESCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3cscn3)C(=O)N2C1
InChIInChI=1S/C35H40FN7O7S2/c1-20-31(40-28-23(36)10-8-12-24(28)38-20)50-22-15-27-30(45)41-35(33(47)42-52(48,49)34(2)13-14-34)16-21(35)9-6-4-3-5-7-11-25(32(46)43(27)17-22)39-29(44)26-18-51-19-37-26/h6,8-10,12,18-19,21-22,25,27H,3-5,7,11,13-17H2,1-2H3,(H,39,44)(H,41,45)(H,42,47)/b9-6-/t21?,22-,25+,27+,35-/m1/s1
InChIKeyIXQFTIMZIDPOJC-MBHJFXQASA-N
XLogP3.07
TPSA189.65 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.88
LogP ≤ 53.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide with MolForge

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Related Compounds

N-[(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
CID 67288540
(1S,4R,6S,14S,18R)-14-[(1,5-dimethylpyrazole-3-carbonyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67290786
(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643580
(7Z)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-14-(pyrazine-2-carbonylamino)-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643574
5-cyclopropyl-N-[(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 67289196
(1S,4R,6S,14S,18R)-18-(3-ethyl-8-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(1-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67290253
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-[(4-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67289757
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-14-[(2-fluorobenzoyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 140643542
5-cyclopropyl-N-[(1S,4R,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 140643546
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide
CID 67290542
(1S,4R,6S,14S,18R)-N-cyclopropylsulfonyl-14-[(1,5-dimethylpyrazole-3-carbonyl)amino]-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67289692
(1S,4R,6S,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67289465

Frequently Asked Questions

What is the IUPAC name of N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?
The IUPAC name of N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide (CID 140655201) is N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide.
What is the SMILES notation for N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?
The canonical SMILES for N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide is Cc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3cscn3)C(=O)N2C1.
What is the InChIKey of N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?
The InChIKey is IXQFTIMZIDPOJC-MBHJFXQASA-N. The full InChI is InChI=1S/C35H40FN7O7S2/c1-20-31(40-28-23(36)10-8-12-24(28)38-20)50-22-15-27-30(45)41-35(33(47)42-52(48,49)34(2)13-14-34)16-21(35)9-6-4-3-5-7-11-25(32(46)43(27)17-22)39-29(44)26-18-51-19-37-26/h6,8-10,12,18-19,21-22,25,27H,3-5,7,11,13-17H2,1-2H3,(H,39,44)(H,41,45)(H,42,47)/b9-6-/t21?,22-,25+,27+,35-/m1/s1.
What are the key properties of N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide?
N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide has a molecular weight of 753.88 g/mol, XLogP of 3.07, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,4R,7Z,14S,18R)-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,3-thiazole-4-carboxamide is sourced from PubChem (CID 140655201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).