(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

C36H43FN8O7S — CID 140643440

IUPAC(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3cc(C)[nH]n3)C(=O)N2C1
InChIInChI=1S/C36H43FN8O7S/c1-3-25-33(40-28-16-22(37)11-14-26(28)38-25)52-23-17-30-32(47)41-36(35(49)44-53(50,51)24-12-13-24)18-21(36)9-7-5-4-6-8-10-27(34(48)45(30)19-23)39-31(46)29-15-20(2)42-43-29/h7,9,11,14-16,21,23-24,27,30H,3-6,8,10,12-13,17-19H2,1-2H3,(H,39,46)(H,41,47)(H,42,43)(H,44,49)/b9-7-/t21?,23-,27+,30+,36-/m1/s1
InChIKeyNQSHXYCKLHCABS-WYWJZHHESA-N
MW750.85 g/mol
LogP2.51
Rot. Bonds8

About (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide

(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (PubChem CID 140643440) has the molecular formula C36H43FN8O7S and a molecular weight of 750.85 g/mol. Its IUPAC name is (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.

Molecular Properties

Compound Name(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
PubChem CID140643440
Molecular FormulaC36H43FN8O7S
Molecular Weight750.85 g/mol
Exact Mass750.30
IUPAC Name(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
SMILESCCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3cc(C)[nH]n3)C(=O)N2C1
InChIInChI=1S/C36H43FN8O7S/c1-3-25-33(40-28-16-22(37)11-14-26(28)38-25)52-23-17-30-32(47)41-36(35(49)44-53(50,51)24-12-13-24)18-21(36)9-7-5-4-6-8-10-27(34(48)45(30)19-23)39-31(46)29-15-20(2)42-43-29/h7,9,11,14-16,21,23-24,27,30H,3-6,8,10,12-13,17-19H2,1-2H3,(H,39,46)(H,41,47)(H,42,43)(H,44,49)/b9-7-/t21?,23-,27+,30+,36-/m1/s1
InChIKeyNQSHXYCKLHCABS-WYWJZHHESA-N
XLogP2.51
TPSA205.44 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms53
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500750.85
LogP ≤ 52.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide with MolForge

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Related Compounds

N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-3-propan-2-yl-1,2-oxazole-5-carboxamide
CID 54766795
N-[(1S,4R,6S,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]-1,2-oxazole-3-carboxamide
CID 67288062
(1S,4R,6S,7Z,14S,18R)-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-14-[(5-methylpyrazine-2-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67289915
5-cyclopropyl-N-[(1S,4R,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]-1,2-oxazole-3-carboxamide
CID 140643576
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
(7Z)-N-cyclopropylsulfonyl-18-(7-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 140643436
N-[(1S,4R,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]-5-methyl-1,3-thiazole-2-carboxamide
CID 140643595
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67290639
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(7-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 140643501
tert-butyl N-[(1S,4R,6S,7E,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-(3-ethyl-7-methoxyquinoxalin-2-yl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164622966
[(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

Frequently Asked Questions

What is the IUPAC name of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The IUPAC name of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide (CID 140643440) is (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide.
What is the SMILES notation for (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The canonical SMILES for (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is CCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4CC4)CC3/C=C\CCCCC[C@H](NC(=O)c3cc(C)[nH]n3)C(=O)N2C1.
What is the InChIKey of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
The InChIKey is NQSHXYCKLHCABS-WYWJZHHESA-N. The full InChI is InChI=1S/C36H43FN8O7S/c1-3-25-33(40-28-16-22(37)11-14-26(28)38-25)52-23-17-30-32(47)41-36(35(49)44-53(50,51)24-12-13-24)18-21(36)9-7-5-4-6-8-10-27(34(48)45(30)19-23)39-31(46)29-15-20(2)42-43-29/h7,9,11,14-16,21,23-24,27,30H,3-6,8,10,12-13,17-19H2,1-2H3,(H,39,46)(H,41,47)(H,42,43)(H,44,49)/b9-7-/t21?,23-,27+,30+,36-/m1/s1.
What are the key properties of (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide?
(1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide has a molecular weight of 750.85 g/mol, XLogP of 2.51, 8 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,4R,7Z,14S,18R)-N-cyclopropylsulfonyl-18-(3-ethyl-7-fluoroquinoxalin-2-yl)oxy-14-[(5-methyl-1H-pyrazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide is sourced from PubChem (CID 140643440), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).