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

C34H36N2O6 — CID 25211328

IUPACmethyl 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
SMILESCOC(=O)c1ncoc1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C34H36N2O6/c1-34(2,3)42-32(37)21-11-13-26-27(17-21)36-18-23(31-29(33(38)40-5)35-19-41-31)15-22-16-24(39-4)12-14-25(22)30(36)28(26)20-9-7-6-8-10-20/h11-17,19-20H,6-10,18H2,1-5H3
InChIKeyXTRFAKHNCQQFEP-UHFFFAOYSA-N
MW568.67 g/mol
LogP7.65
Rot. Bonds5

About 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

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 (PubChem CID 25211328) has the molecular formula C34H36N2O6 and a molecular weight of 568.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID25211328
Molecular FormulaC34H36N2O6
Molecular Weight568.67 g/mol
Exact Mass568.26
IUPAC Namemethyl 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
SMILESCOC(=O)c1ncoc1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1
InChIInChI=1S/C34H36N2O6/c1-34(2,3)42-32(37)21-11-13-26-27(17-21)36-18-23(31-29(33(38)40-5)35-19-41-31)15-22-16-24(39-4)12-14-25(22)30(36)28(26)20-9-7-6-8-10-20/h11-17,19-20H,6-10,18H2,1-5H3
InChIKeyXTRFAKHNCQQFEP-UHFFFAOYSA-N
XLogP7.65
TPSA92.79 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.67
LogP ≤ 57.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate
CID 59837558
tert-butyl 13-cyclohexyl-3-methoxy-6-[3-(morpholine-4-carbonyl)-2-pyridinyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 25189838
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
tert-butyl 13-cyclohexyl-6-[3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]-3-oxopropanoyl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59133884
5-(13-cyclohexyl-10-formyl-3-methoxy-7H-indolo[2,1-a][2]benzazepin-6-yl)-1,3-oxazole-4-carbaldehyde
CID 143770737
tert-butyl 13-cyclohexyl-3-methoxy-6-tributylstannyl-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 59837546
tert-butyl 13-cyclohexyl-6-[4-(4,4-dimethylpentoxycarbonyl)-1-methylpyrazol-5-yl]-3-methoxy-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 91186410
tert-butyl 13-cyclohexyl-3-methoxy-6-[methyl-[2-[2-(methylamino)ethoxy]ethyl]carbamoyl]-7H-indolo[2,1-a][2]benzazepine-10-carboxylate
CID 58244870
sodium;10-O-tert-butyl 6-O-methyl 13-cyclohexyl-3-methoxy-5-methyl-7H-indolo[2,1-a][2]benzazepine-6,10-dicarboxylate;13-cyclohexyl-3-methoxy-5-methyl-10-[(2-methylpropan-2-yl)oxycarbonyl]-7H-indolo[2,1-a][2]benzazepine-6-carboxylic acid;hydroxide
CID 161138269
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-3-methoxy-10-[(2-methylpropan-2-yl)oxycarbonyl]-6,7-dihydro-5H-indolo[2,1-a][2]benzazepine-6-carboxylic acid
CID 143923203
13-cyclohexyl-3-methoxy-6-(2-sulfanylphenyl)-7H-indolo[2,1-a][2]benzazepine-10-carboxylic acid
CID 143764494

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ncoc1C1=Cc2cc(OC)ccc2-c2c(C3CCCCC3)c3ccc(C(=O)OC(C)(C)C)cc3n2C1.
What is the InChIKey of 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?
The InChIKey is XTRFAKHNCQQFEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H36N2O6/c1-34(2,3)42-32(37)21-11-13-26-27(17-21)36-18-23(31-29(33(38)40-5)35-19-41-31)15-22-16-24(39-4)12-14-25(22)30(36)28(26)20-9-7-6-8-10-20/h11-17,19-20H,6-10,18H2,1-5H3.
What are the key properties of 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?
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 has a molecular weight of 568.67 g/mol, XLogP of 7.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 25211328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).