13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one

C31H37N3O3 — CID 66801474

IUPAC13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCOCC1)C(=O)Cn1c-2c(C2CCCCC2)c2ccc(C)cc21
InChIInChI=1S/C31H37N3O3/c1-21-9-11-24-26(17-21)34-20-29(36)33(19-28(35)32-13-6-15-37-16-14-32)27-18-22(2)10-12-25(27)31(34)30(24)23-7-4-3-5-8-23/h9-12,17-18,23H,3-8,13-16,19-20H2,1-2H3
InChIKeyKGKMBABAJLUWBG-UHFFFAOYSA-N
MW499.66 g/mol
LogP5.57
Rot. Bonds3

About 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one

13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one (PubChem CID 66801474) has the molecular formula C31H37N3O3 and a molecular weight of 499.66 g/mol. Its IUPAC name is 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one.

Molecular Properties

Compound Name13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
PubChem CID66801474
Molecular FormulaC31H37N3O3
Molecular Weight499.66 g/mol
Exact Mass499.28
IUPAC Name13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one
SMILESCc1ccc2c(c1)N(CC(=O)N1CCCOCC1)C(=O)Cn1c-2c(C2CCCCC2)c2ccc(C)cc21
InChIInChI=1S/C31H37N3O3/c1-21-9-11-24-26(17-21)34-20-29(36)33(19-28(35)32-13-6-15-37-16-14-32)27-18-22(2)10-12-25(27)31(34)30(24)23-7-4-3-5-8-23/h9-12,17-18,23H,3-8,13-16,19-20H2,1-2H3
InChIKeyKGKMBABAJLUWBG-UHFFFAOYSA-N
XLogP5.57
TPSA54.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.66
LogP ≤ 55.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one with MolForge

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Launch Full Analysis

Related Compounds

bis(carbon dioxide);3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one;3-chloro-13-cyclohexyl-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;2-chloro-1-piperidin-1-ylethanone
CID 161014550
bis(carbon dioxide);13-cyclohexyl-2-fluoro-10-methyl-5-(2-oxo-2-piperidin-1-ylethyl)-7H-indolo[1,2-d][1,4]benzodiazepin-6-one;13-cyclohexyl-2-fluoro-10-methyl-5-(2-piperidin-1-ylethyl)-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine
CID 161086475
13-cyclohexyl-6-oxo-5-propyl-7H-indolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 71170970
3-chloro-13-cyclohexyl-10-methyl-5,7-dihydroindolo[1,2-d][1,4]benzodiazepin-6-one
CID 66801392
13-cyclohexyl-3-methyl-5-[2-(4-methyl-5-oxo-1,4-diazepan-1-yl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzodiazepine-10-carboxylic acid
CID 66805732
13-cyclohexyl-3-methoxy-6-(morpholine-4-carbonyl)-7H-indolo[2,1-a][2]benzazepine-10-carbaldehyde
CID 143186581
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
3-cyclohexyl-1-(2-morpholin-4-yl-2-oxoethyl)-2-thiophen-3-ylindole-6-carboxylic acid
CID 10026886
6-methyl-4-(2-morpholin-4-yl-2-oxoethyl)-3H-1,4-benzoxazin-2-one
CID 39068926
19-cyclohexyl-9-(2-morpholin-4-ylethyl)-9,12-diazatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13,15,17-heptaen-10-one
CID 91278892
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
7-methyl-4-(2-oxo-2-piperidin-1-ylethyl)-1,4-benzoxazin-3-one
CID 3956945

Frequently Asked Questions

What is the IUPAC name of 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
The IUPAC name of 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one (CID 66801474) is 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one.
What is the SMILES notation for 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
The canonical SMILES for 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one is Cc1ccc2c(c1)N(CC(=O)N1CCCOCC1)C(=O)Cn1c-2c(C2CCCCC2)c2ccc(C)cc21.
What is the InChIKey of 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
The InChIKey is KGKMBABAJLUWBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O3/c1-21-9-11-24-26(17-21)34-20-29(36)33(19-28(35)32-13-6-15-37-16-14-32)27-18-22(2)10-12-25(27)31(34)30(24)23-7-4-3-5-8-23/h9-12,17-18,23H,3-8,13-16,19-20H2,1-2H3.
What are the key properties of 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one?
13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one has a molecular weight of 499.66 g/mol, XLogP of 5.57, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-cyclohexyl-3,10-dimethyl-5-[2-(1,4-oxazepan-4-yl)-2-oxoethyl]-7H-indolo[1,2-d][1,4]benzodiazepin-6-one is sourced from PubChem (CID 66801474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).