13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C38H42F3N5O6S — CID 25211229

IUPAC13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C38H42F3N5O6S/c1-22(2)53(49,50)43-36(47)24-10-12-29-30(20-24)46-21-26(33-32(35(38(39,40)41)42-44(33)3)37(48)45-14-16-52-17-15-45)18-25-19-27(51-4)11-13-28(25)34(46)31(29)23-8-6-5-7-9-23/h10-13,18-20,22-23H,5-9,14-17,21H2,1-4H3,(H,43,47)
InChIKeyCVEHZUSLZCDSHZ-UHFFFAOYSA-N
MW753.84 g/mol
LogP6.61
Rot. Bonds7

About 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 25211229) has the molecular formula C38H42F3N5O6S and a molecular weight of 753.84 g/mol. Its IUPAC name is 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID25211229
Molecular FormulaC38H42F3N5O6S
Molecular Weight753.84 g/mol
Exact Mass753.28
IUPAC Name13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESCOc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21
InChIInChI=1S/C38H42F3N5O6S/c1-22(2)53(49,50)43-36(47)24-10-12-29-30(20-24)46-21-26(33-32(35(38(39,40)41)42-44(33)3)37(48)45-14-16-52-17-15-45)18-25-19-27(51-4)11-13-28(25)34(46)31(29)23-8-6-5-7-9-23/h10-13,18-20,22-23H,5-9,14-17,21H2,1-4H3,(H,43,47)
InChIKeyCVEHZUSLZCDSHZ-UHFFFAOYSA-N
XLogP6.61
TPSA124.76 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500753.84
LogP ≤ 56.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)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-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 25211229) is 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)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-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)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-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is COc1ccc2c(c1)C=C(c1c(C(=O)N3CCOCC3)c(C(F)(F)F)nn1C)Cn1c-2c(C2CCCCC2)c2ccc(C(=O)NS(=O)(=O)C(C)C)cc21.
What is the InChIKey of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is CVEHZUSLZCDSHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H42F3N5O6S/c1-22(2)53(49,50)43-36(47)24-10-12-29-30(20-24)46-21-26(33-32(35(38(39,40)41)42-44(33)3)37(48)45-14-16-52-17-15-45)18-25-19-27(51-4)11-13-28(25)34(46)31(29)23-8-6-5-7-9-23/h10-13,18-20,22-23H,5-9,14-17,21H2,1-4H3,(H,43,47).
What are the key properties of 13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-3-methoxy-6-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 753.84 g/mol, XLogP of 6.61, 7 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-[1-methyl-4-(morpholine-4-carbonyl)-3-(trifluoromethyl)pyrazol-5-yl]-N-propan-2-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 25211229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).