5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide

C36H40F3N7O8S — CID 67290241

IUPAC5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)no1
InChIInChI=1S/C36H40F3N7O8S/c1-20-16-26(44-54-20)29(47)41-25-13-7-5-3-4-6-10-21-18-35(21,33(50)45-55(51,52)34(2)14-15-34)43-30(48)27-17-22(19-46(27)32(25)49)53-31-28(36(37,38)39)40-23-11-8-9-12-24(23)42-31/h6,8-12,16,21-22,25,27H,3-5,7,13-15,17-19H2,1-2H3,(H,41,47)(H,43,48)(H,45,50)/t21-,22-,25+,27+,35-/m1/s1
InChIKeyCRCVEBBEQWKIOF-IILQNBGPSA-N
MW787.82 g/mol
LogP3.49
Rot. Bonds7

About 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide

5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide (PubChem CID 67290241) has the molecular formula C36H40F3N7O8S and a molecular weight of 787.82 g/mol. Its IUPAC name is 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound Name5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
PubChem CID67290241
Molecular FormulaC36H40F3N7O8S
Molecular Weight787.82 g/mol
Exact Mass787.26
IUPAC Name5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
SMILESCc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)no1
InChIInChI=1S/C36H40F3N7O8S/c1-20-16-26(44-54-20)29(47)41-25-13-7-5-3-4-6-10-21-18-35(21,33(50)45-55(51,52)34(2)14-15-34)43-30(48)27-17-22(19-46(27)32(25)49)53-31-28(36(37,38)39)40-23-11-8-9-12-24(23)42-31/h6,8-12,16,21-22,25,27H,3-5,7,13-15,17-19H2,1-2H3,(H,41,47)(H,43,48)(H,45,50)/t21-,22-,25+,27+,35-/m1/s1
InChIKeyCRCVEBBEQWKIOF-IILQNBGPSA-N
XLogP3.49
TPSA202.79 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500787.82
LogP ≤ 53.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide with MolForge

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Related Compounds

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
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-(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
N-[(1S,4R,6S,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-phenanthridin-6-yloxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 67298936
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide
CID 67289149
(1S,4R,7Z,14S,18R)-18-[7-fluoro-3-(trifluoromethyl)quinoxalin-2-yl]oxy-14-[(5-methyl-1,2-oxazole-3-carbonyl)amino]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carboxylic acid
CID 149033804
cyclopropyl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164822360
(1-methylcyclobutyl) N-[(1S,4R,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 162620299
pentan-3-yl N-[(1S,4R,6S,7Z,14S,18R)-18-[7-methoxy-3-(trifluoromethyl)quinoxalin-2-yl]oxy-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]carbamate
CID 164822338
N-[(1S,4R,6S,7Z,14S,18R)-18-[3-(1,3-benzothiazol-2-yl)quinoxalin-2-yl]oxy-4-(cyclopropylsulfonylcarbamoyl)-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-5-methyl-1,2-oxazole-3-carboxamide
CID 45110015
N-[(1S,4R,6S,7Z,14S,18R)-4-(cyclopropylsulfonylcarbamoyl)-18-[3-(1,1-difluoroethyl)quinoxalin-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 54766181
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

Frequently Asked Questions

What is the IUPAC name of 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?
The IUPAC name of 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide (CID 67290241) is 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide.
What is the SMILES notation for 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?
The canonical SMILES for 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide is Cc1cc(C(=O)N[C@H]2CCCCCC=C[C@@H]3C[C@@]3(C(=O)NS(=O)(=O)C3(C)CC3)NC(=O)[C@@H]3C[C@@H](Oc4nc5ccccc5nc4C(F)(F)F)CN3C2=O)no1.
What is the InChIKey of 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?
The InChIKey is CRCVEBBEQWKIOF-IILQNBGPSA-N. The full InChI is InChI=1S/C36H40F3N7O8S/c1-20-16-26(44-54-20)29(47)41-25-13-7-5-3-4-6-10-21-18-35(21,33(50)45-55(51,52)34(2)14-15-34)43-30(48)27-17-22(19-46(27)32(25)49)53-31-28(36(37,38)39)40-23-11-8-9-12-24(23)42-31/h6,8-12,16,21-22,25,27H,3-5,7,13-15,17-19H2,1-2H3,(H,41,47)(H,43,48)(H,45,50)/t21-,22-,25+,27+,35-/m1/s1.
What are the key properties of 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide?
5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide has a molecular weight of 787.82 g/mol, XLogP of 3.49, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-N-[(1S,4R,6S,14S,18R)-4-[(1-methylcyclopropyl)sulfonylcarbamoyl]-2,15-dioxo-18-[3-(trifluoromethyl)quinoxalin-2-yl]oxy-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-en-14-yl]-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 67290241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).