2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid

C27H30N2O4 — CID 11987832

IUPAC2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)O
InChIInChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyLNQWELVSNCYKDU-UHFFFAOYSA-N
MW446.55 g/mol
LogP5.34
Rot. Bonds4

About 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid

2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid (PubChem CID 11987832) has the molecular formula C27H30N2O4 and a molecular weight of 446.55 g/mol. Its IUPAC name is 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid.

Molecular Properties

Compound Name2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
PubChem CID11987832
Molecular FormulaC27H30N2O4
Molecular Weight446.55 g/mol
Exact Mass446.22
IUPAC Name2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid
SMILESCC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)O
InChIInChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32)
InChIKeyLNQWELVSNCYKDU-UHFFFAOYSA-N
XLogP5.34
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid?
The IUPAC name of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid (CID 11987832) is 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid.
What is the SMILES notation for 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid?
The canonical SMILES for 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid is CC(C)(NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3)C(=O)O.
What is the InChIKey of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid?
The InChIKey is LNQWELVSNCYKDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O4/c1-27(2,26(31)32)28-25(30)18-12-13-19-21(16-18)29-14-15-33-22-11-7-6-10-20(22)24(29)23(19)17-8-4-3-5-9-17/h6-7,10-13,16-17H,3-5,8-9,14-15H2,1-2H3,(H,28,30)(H,31,32).
What are the key properties of 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid?
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid has a molecular weight of 446.55 g/mol, XLogP of 5.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoic acid is sourced from PubChem (CID 11987832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).