(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

C37H45FN8O7S — CID 67290786

IUPAC(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
SMILESCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)c3cc(C)n(C)n3)C(=O)N2C1
InChIInChI=1S/C37H45FN8O7S/c1-21-17-28(43-45(21)4)31(47)40-27-13-9-7-5-6-8-11-23-19-37(23,35(50)44-54(51,52)36(3)15-16-36)42-32(48)29-18-24(20-46(29)34(27)49)53-33-22(2)39-26-14-10-12-25(38)30(26)41-33/h8,10-12,14,17,23-24,27,29H,5-7,9,13,15-16,18-20H2,1-4H3,(H,40,47)(H,42,48)(H,44,50)/t23-,24-,27+,29+,37-/m1/s1
InChIKeyXMSMPMZWXNIJRN-CBXWDPEVSA-N
MW764.88 g/mol
LogP2.66
Rot. Bonds7

About (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

(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 (PubChem CID 67290786) has the molecular formula C37H45FN8O7S and a molecular weight of 764.88 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67290786
Molecular FormulaC37H45FN8O7S
Molecular Weight764.88 g/mol
Exact Mass764.31
IUPAC Name(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
SMILESCc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)c3cc(C)n(C)n3)C(=O)N2C1
InChIInChI=1S/C37H45FN8O7S/c1-21-17-28(43-45(21)4)31(47)40-27-13-9-7-5-6-8-11-23-19-37(23,35(50)44-54(51,52)36(3)15-16-36)42-32(48)29-18-24(20-46(29)34(27)49)53-33-22(2)39-26-14-10-12-25(38)30(26)41-33/h8,10-12,14,17,23-24,27,29H,5-7,9,13,15-16,18-20H2,1-4H3,(H,40,47)(H,42,48)(H,44,50)/t23-,24-,27+,29+,37-/m1/s1
InChIKeyXMSMPMZWXNIJRN-CBXWDPEVSA-N
XLogP2.66
TPSA194.58 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500764.88
LogP ≤ 52.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(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
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)-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-cyclopropylsulfonyl-18-(8-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(2-methylpyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 77260573
(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
(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
N-cyclopropylsulfonyl-14-(2,3-dihydropyrazine-5-carbonylamino)-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 123917991

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is Cc1nc2cccc(F)c2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3C=CCCCCC[C@H](NC(=O)c3cc(C)n(C)n3)C(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is XMSMPMZWXNIJRN-CBXWDPEVSA-N. The full InChI is InChI=1S/C37H45FN8O7S/c1-21-17-28(43-45(21)4)31(47)40-27-13-9-7-5-6-8-11-23-19-37(23,35(50)44-54(51,52)36(3)15-16-36)42-32(48)29-18-24(20-46(29)34(27)49)53-33-22(2)39-26-14-10-12-25(38)30(26)41-33/h8,10-12,14,17,23-24,27,29H,5-7,9,13,15-16,18-20H2,1-4H3,(H,40,47)(H,42,48)(H,44,50)/t23-,24-,27+,29+,37-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 764.88 g/mol, XLogP of 2.66, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67290786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).