13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

C31H33N5O3 — CID 24738893

IUPAC13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(c1nnnn1CC1CCOCC1)=Cc1ccccc1-3
InChIInChI=1S/C31H33N5O3/c37-31(38)23-10-11-26-27(17-23)35-19-24(30-32-33-34-36(30)18-20-12-14-39-15-13-20)16-22-8-4-5-9-25(22)29(35)28(26)21-6-2-1-3-7-21/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,37,38)
InChIKeyLHKGCSPKZSEBFS-UHFFFAOYSA-N
MW523.64 g/mol
LogP6.02
Rot. Bonds5

About 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid

13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (PubChem CID 24738893) has the molecular formula C31H33N5O3 and a molecular weight of 523.64 g/mol. Its IUPAC name is 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.

Molecular Properties

Compound Name13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
PubChem CID24738893
Molecular FormulaC31H33N5O3
Molecular Weight523.64 g/mol
Exact Mass523.26
IUPAC Name13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
SMILESO=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(c1nnnn1CC1CCOCC1)=Cc1ccccc1-3
InChIInChI=1S/C31H33N5O3/c37-31(38)23-10-11-26-27(17-23)35-19-24(30-32-33-34-36(30)18-20-12-14-39-15-13-20)16-22-8-4-5-9-25(22)29(35)28(26)21-6-2-1-3-7-21/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,37,38)
InChIKeyLHKGCSPKZSEBFS-UHFFFAOYSA-N
XLogP6.02
TPSA95.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.64
LogP ≤ 56.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

13-cyclohexyl-6-[[[2-(oxan-4-yl)acetyl]amino]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 58940680
6-cyano-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 68613525
6-(4-acetylpiperazine-1-carbonyl)-13-cyclohexyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;ethane
CID 143427373
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid;N-methylmethanamine
CID 143764495
13-cyclohexyl-3-methoxy-6-[3-morpholin-4-yl-6-(trifluoromethyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25189953
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
13-cyclohexyl-3-hydroxy-6-methoxycarbonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 67109227
13-cyclohexyl-6-[(2S)-2-methylmorpholine-4-carbonyl]-N-(2-morpholin-4-ylethyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 71206738
methyl 13-cyclohexyl-6-(4-phenylpiperazine-1-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58765165
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 25189838

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The IUPAC name of 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid (CID 24738893) is 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid.
What is the SMILES notation for 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The canonical SMILES for 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is O=C(O)c1ccc2c(C3CCCCC3)c3n(c2c1)CC(c1nnnn1CC1CCOCC1)=Cc1ccccc1-3.
What is the InChIKey of 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
The InChIKey is LHKGCSPKZSEBFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O3/c37-31(38)23-10-11-26-27(17-23)35-19-24(30-32-33-34-36(30)18-20-12-14-39-15-13-20)16-22-8-4-5-9-25(22)29(35)28(26)21-6-2-1-3-7-21/h4-5,8-11,16-17,20-21H,1-3,6-7,12-15,18-19H2,(H,37,38).
What are the key properties of 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid?
13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid has a molecular weight of 523.64 g/mol, XLogP of 6.02, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-6-[1-(oxan-4-ylmethyl)tetrazol-5-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid is sourced from PubChem (CID 24738893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).