13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C40H44F3N5O6S — CID 46893824

IUPAC13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)O4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C40H44F3N5O6S/c1-23(2)55(51,52)45-38(49)25-9-13-32-34(17-25)47-19-27(15-26-16-28(53-3)12-14-31(26)37(47)35(32)24-7-5-4-6-8-24)36-33(18-44-48(36)22-40(41,42)43)39(50)46-20-29-10-11-30(21-46)54-29/h9,12-18,23-24,29-30H,4-8,10-11,19-22H2,1-3H3,(H,45,49)
InChIKeyZMJNEWDAIDMDRZ-UHFFFAOYSA-N
MW779.88 g/mol
LogP7.15
Rot. Bonds8

About 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 46893824) has the molecular formula C40H44F3N5O6S and a molecular weight of 779.88 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID46893824
Molecular FormulaC40H44F3N5O6S
Molecular Weight779.88 g/mol
Exact Mass779.30
IUPAC Name13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)O4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C40H44F3N5O6S/c1-23(2)55(51,52)45-38(49)25-9-13-32-34(17-25)47-19-27(15-26-16-28(53-3)12-14-31(26)37(47)35(32)24-7-5-4-6-8-24)36-33(18-44-48(36)22-40(41,42)43)39(50)46-20-29-10-11-30(21-46)54-29/h9,12-18,23-24,29-30H,4-8,10-11,19-22H2,1-3H3,(H,45,49)
InChIKeyZMJNEWDAIDMDRZ-UHFFFAOYSA-N
XLogP7.15
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.88
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 46893824) is 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CC4CCC(C3)O4)cnn1CC(F)(F)F)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is ZMJNEWDAIDMDRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H44F3N5O6S/c1-23(2)55(51,52)45-38(49)25-9-13-32-34(17-25)47-19-27(15-26-16-28(53-3)12-14-31(26)37(47)35(32)24-7-5-4-6-8-24)36-33(18-44-48(36)22-40(41,42)43)39(50)46-20-29-10-11-30(21-46)54-29/h9,12-18,23-24,29-30H,4-8,10-11,19-22H2,1-3H3,(H,45,49).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 779.88 g/mol, XLogP of 7.15, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3-methoxy-6-[4-(8-oxa-3-azabicyclo[3.2.1]octane-3-carbonyl)-1-(2,2,2-trifluoroethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 46893824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).