13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

C30H30F3N3O5S — CID 16666571

IUPAC13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIInChI=1S/C30H30F3N3O5S/c31-30(32,33)42(39,40)34-28(37)21-10-11-24-25(17-21)36-18-22(29(38)35-12-14-41-15-13-35)16-20-8-4-5-9-23(20)27(36)26(24)19-6-2-1-3-7-19/h4-5,8-11,16-17,19H,1-3,6-7,12-15,18H2,(H,34,37)
InChIKeyKRJAZWFJCDOUJR-UHFFFAOYSA-N
MW601.65 g/mol
LogP5.19
Rot. Bonds4

About 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide

13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (PubChem CID 16666571) has the molecular formula C30H30F3N3O5S and a molecular weight of 601.65 g/mol. Its IUPAC name is 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.

Molecular Properties

Compound Name13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
PubChem CID16666571
Molecular FormulaC30H30F3N3O5S
Molecular Weight601.65 g/mol
Exact Mass601.19
IUPAC Name13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
SMILESO=C(NS(=O)(=O)C(F)(F)F)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3
InChIInChI=1S/C30H30F3N3O5S/c31-30(32,33)42(39,40)34-28(37)21-10-11-24-25(17-21)36-18-22(29(38)35-12-14-41-15-13-35)16-20-8-4-5-9-23(20)27(36)26(24)19-6-2-1-3-7-19/h4-5,8-11,16-17,19H,1-3,6-7,12-15,18H2,(H,34,37)
InChIKeyKRJAZWFJCDOUJR-UHFFFAOYSA-N
XLogP5.19
TPSA97.71 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.65
LogP ≤ 55.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The IUPAC name of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide (CID 16666571) is 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide.
What is the SMILES notation for 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The canonical SMILES for 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is O=C(NS(=O)(=O)C(F)(F)F)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)N1CCOCC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
The InChIKey is KRJAZWFJCDOUJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30F3N3O5S/c31-30(32,33)42(39,40)34-28(37)21-10-11-24-25(17-21)36-18-22(29(38)35-12-14-41-15-13-35)16-20-8-4-5-9-23(20)27(36)26(24)19-6-2-1-3-7-19/h4-5,8-11,16-17,19H,1-3,6-7,12-15,18H2,(H,34,37).
What are the key properties of 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide?
13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide has a molecular weight of 601.65 g/mol, XLogP of 5.19, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(morpholine-4-carbonyl)-N-(trifluoromethylsulfonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide is sourced from PubChem (CID 16666571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).