5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde

C29H26N2O4 — CID 143770737

IUPAC5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde
SMILESCOc1ccc2c(c1)C=C(c1ocnc1C=O)Cn1c-2c(C2CCCCC2)c2ccc(C=O)cc21
InChIInChI=1S/C29H26N2O4/c1-34-22-8-10-23-20(13-22)12-21(29-25(16-33)30-17-35-29)14-31-26-11-18(15-32)7-9-24(26)27(28(23)31)19-5-3-2-4-6-19/h7-13,15-17,19H,2-6,14H2,1H3
InChIKeyFKFUBMMWGHXQIF-UHFFFAOYSA-N
MW466.54 g/mol
LogP6.53
Rot. Bonds5

About 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde

5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde (PubChem CID 143770737) has the molecular formula C29H26N2O4 and a molecular weight of 466.54 g/mol. Its IUPAC name is 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde.

Molecular Properties

Compound Name5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde
PubChem CID143770737
Molecular FormulaC29H26N2O4
Molecular Weight466.54 g/mol
Exact Mass466.19
IUPAC Name5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde
SMILESCOc1ccc2c(c1)C=C(c1ocnc1C=O)Cn1c-2c(C2CCCCC2)c2ccc(C=O)cc21
InChIInChI=1S/C29H26N2O4/c1-34-22-8-10-23-20(13-22)12-21(29-25(16-33)30-17-35-29)14-31-26-11-18(15-32)7-9-24(26)27(28(23)31)19-5-3-2-4-6-19/h7-13,15-17,19H,2-6,14H2,1H3
InChIKeyFKFUBMMWGHXQIF-UHFFFAOYSA-N
XLogP6.53
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.54
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

13-cyclohexyl-3-methoxy-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143186581
methyl 5-[13-cyclohexyl-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepin-6-yl]-1,3-oxazole-4-carboxylate
CID 25211328
[13-cyclohexyl-3-methoxy-6-(1,3-oxazol-2-yl)-7H-indolo[2,1-a][2]benzazepin-10-yl] hydrogen carbonate
CID 68613670
13-cyclohexyl-3-methoxy-6-[4-(morpholine-4-carbonyl)-1,3-oxazol-5-yl]-N-morpholin-4-ylsulfonyl-7H-indolo[2,1-a][2]benzazepine-10-carboxamide
CID 25211431
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
10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
methyl 13-cyclohexyl-3-methoxy-6-[5-(3-morpholin-4-yl-3-oxopropyl)-1,3-oxazol-2-yl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 24740194
13-cyclohexyl-6-[2-(cyclopropanecarbonylamino)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190007
13-cyclohexyl-3-methoxy-6-[methyl-(2-morpholin-4-yl-2-oxoethyl)carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 16667215
13-cyclohexyl-6-[2-fluoro-6-(trifluoromethyl)phenyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 25190011
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 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde?
The IUPAC name of 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde (CID 143770737) is 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde.
What is the SMILES notation for 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde?
The canonical SMILES for 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde is COc1ccc2c(c1)C=C(c1ocnc1C=O)Cn1c-2c(C2CCCCC2)c2ccc(C=O)cc21.
What is the InChIKey of 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde?
The InChIKey is FKFUBMMWGHXQIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O4/c1-34-22-8-10-23-20(13-22)12-21(29-25(16-33)30-17-35-29)14-31-26-11-18(15-32)7-9-24(26)27(28(23)31)19-5-3-2-4-6-19/h7-13,15-17,19H,2-6,14H2,1H3.
What are the key properties of 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde?
5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde has a molecular weight of 466.54 g/mol, XLogP of 6.53, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde is sourced from PubChem (CID 143770737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).