(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

C38H45FN8O7S — CID 67289915

IUPAC(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
SMILESCCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cnc(C)cn3)C(=O)N2C1
InChIInChI=1S/C38H45FN8O7S/c1-4-26-34(44-29-16-24(39)12-13-27(29)42-26)54-25-17-31-33(49)45-38(36(51)46-55(52,53)37(3)14-15-37)18-23(38)10-8-6-5-7-9-11-28(35(50)47(31)21-25)43-32(48)30-20-40-22(2)19-41-30/h8,10,12-13,16,19-20,23,25,28,31H,4-7,9,11,14-15,17-18,21H2,1-3H3,(H,43,48)(H,45,49)(H,46,51)/b10-8-/t23-,25-,28+,31+,38-/m1/s1
InChIKeyDKHNCXATGVQUHT-LTPGQLOJSA-N
MW776.89 g/mol
LogP2.97
Rot. Bonds8

About (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

(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 (PubChem CID 67289915) has the molecular formula C38H45FN8O7S and a molecular weight of 776.89 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID67289915
Molecular FormulaC38H45FN8O7S
Molecular Weight776.89 g/mol
Exact Mass776.31
IUPAC Name(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
SMILESCCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cnc(C)cn3)C(=O)N2C1
InChIInChI=1S/C38H45FN8O7S/c1-4-26-34(44-29-16-24(39)12-13-27(29)42-26)54-25-17-31-33(49)45-38(36(51)46-55(52,53)37(3)14-15-37)18-23(38)10-8-6-5-7-9-11-28(35(50)47(31)21-25)43-32(48)30-20-40-22(2)19-41-30/h8,10,12-13,16,19-20,23,25,28,31H,4-7,9,11,14-15,17-18,21H2,1-3H3,(H,43,48)(H,45,49)(H,46,51)/b10-8-/t23-,25-,28+,31+,38-/m1/s1
InChIKeyDKHNCXATGVQUHT-LTPGQLOJSA-N
XLogP2.97
TPSA202.54 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.89
LogP ≤ 52.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

19-(7-fluoro-3-methylquinoxalin-2-yl)oxy-N-(1-methylcyclopropyl)sulfonyl-15-[(5-methylpyrazine-2-carbonyl)amino]-2,16-dioxo-3,17-diazatricyclo[15.3.0.04,7]icos-8-ene-4-carboxamide
CID 123246486
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,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
(1S,4R,6S,7Z,14S,18R)-18-(7-fluoro-3-methylquinoxalin-2-yl)oxy-14-[(3-fluoropyridine-4-carbonyl)amino]-N-(1-methylcyclopropyl)sulfonyl-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxamide
CID 67288724
N-[18-[3-(1,1-difluoroethyl)-7-fluoroquinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 77260351
(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
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
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
(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,6S,7Z,14S,18R)-18-(3,9-difluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-thiazole-5-carboxamide
CID 71041937
N-[(1S,6R,7Z,14S,18R)-18-(8-fluorophenanthridin-6-yl)oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 57411861
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

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CCc1nc2ccc(F)cc2nc1O[C@@H]1C[C@H]2C(=O)N[C@]3(C(=O)NS(=O)(=O)C4(C)CC4)C[C@H]3/C=C\CCCCC[C@H](NC(=O)c3cnc(C)cn3)C(=O)N2C1.
What is the InChIKey of (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?
The InChIKey is DKHNCXATGVQUHT-LTPGQLOJSA-N. The full InChI is InChI=1S/C38H45FN8O7S/c1-4-26-34(44-29-16-24(39)12-13-27(29)42-26)54-25-17-31-33(49)45-38(36(51)46-55(52,53)37(3)14-15-37)18-23(38)10-8-6-5-7-9-11-28(35(50)47(31)21-25)43-32(48)30-20-40-22(2)19-41-30/h8,10,12-13,16,19-20,23,25,28,31H,4-7,9,11,14-15,17-18,21H2,1-3H3,(H,43,48)(H,45,49)(H,46,51)/b10-8-/t23-,25-,28+,31+,38-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 776.89 g/mol, XLogP of 2.97, 8 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 67289915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).