13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C27H27N5O3 — CID 16666660

IUPAC13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)Nn1cnnc1)Cc1ccccc1-3
InChIInChI=1S/C27H27N5O3/c33-26(30-31-15-28-29-16-31)20-12-18-8-4-5-9-21(18)25-24(17-6-2-1-3-7-17)22-11-10-19(27(34)35)13-23(22)32(25)14-20/h4-5,8-11,13,15-17,20H,1-3,6-7,12,14H2,(H,30,33)(H,34,35)
InChIKeyAIFGJXJJDKOCCH-UHFFFAOYSA-N
MW469.55 g/mol
LogP4.59
Rot. Bonds4

About 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 16666660) has the molecular formula C27H27N5O3 and a molecular weight of 469.55 g/mol. Its IUPAC name is 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID16666660
Molecular FormulaC27H27N5O3
Molecular Weight469.55 g/mol
Exact Mass469.21
IUPAC Name13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)Nn1cnnc1)Cc1ccccc1-3
InChIInChI=1S/C27H27N5O3/c33-26(30-31-15-28-29-16-31)20-12-18-8-4-5-9-21(18)25-24(17-6-2-1-3-7-17)22-11-10-19(27(34)35)13-23(22)32(25)14-20/h4-5,8-11,13,15-17,20H,1-3,6-7,12,14H2,(H,30,33)(H,34,35)
InChIKeyAIFGJXJJDKOCCH-UHFFFAOYSA-N
XLogP4.59
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.55
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylic acid;methyl 12-cyclohexyl-5,6-dihydroindolo[2,1-a]isoquinoline-9-carboxylate
CID 157061369
methyl 6-amino-13-cycloheptyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 143523299
methyl 13-cyclohexyl-6-formyl-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 86640311
methyl 13-cyclohexyl-6-nitroso-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 90977041
(6S)-13-cyclohexyl-N-(dimethylsulfamoyl)-6-(4-pyridin-4-ylpiperazine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 58677004
(8S,10R,12R)-21-cyclohexyl-10-(dimethylamino)-14-azapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 44571501
13-cyclohexyl-N-(dimethylaminosulfanyl)-6-(3-hydroxypiperidine-1-carbonyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxamide;ethane;propane
CID 143186616
3-cyclohexyl-10,14-diazapentacyclo[12.7.0.02,10.04,9.015,20]henicosa-1(21),2,4(9),5,7,15,17,19-octaene-7-carboxylic acid
CID 59664843
13-cyclohexyl-3-hydroxy-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 11617733
13-cyclohexyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 11994889
(8R,10R,12R)-21-cyclohexyl-11-methyl-11,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-10,17-dicarboxylic acid
CID 59142812
(8R,12S)-21-cyclohexyl-9-(2-hydroxyethyl)-9,14-diazapentacyclo[12.7.0.02,7.08,12.015,20]henicosa-1(21),2,4,6,15(20),16,18-heptaene-17-carboxylic acid
CID 59142815

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 16666660) is 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(C(=O)Nn1cnnc1)Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is AIFGJXJJDKOCCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N5O3/c33-26(30-31-15-28-29-16-31)20-12-18-8-4-5-9-21(18)25-24(17-6-2-1-3-7-17)22-11-10-19(27(34)35)13-23(22)32(25)14-20/h4-5,8-11,13,15-17,20H,1-3,6-7,12,14H2,(H,30,33)(H,34,35).
What are the key properties of 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 469.55 g/mol, XLogP of 4.59, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-(1,2,4-triazol-4-ylcarbamoyl)-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 16666660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).