tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate

C33H42N2O4 — CID 123730746

IUPACtert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C33H42N2O4/c1-32(2,3)39-28(36)17-18-33(4,5)34-31(37)23-15-16-24-26(21-23)35-19-20-38-27-14-10-9-13-25(27)30(35)29(24)22-11-7-6-8-12-22/h9-10,13-16,21-22H,6-8,11-12,17-20H2,1-5H3,(H,34,37)
InChIKeyLOIYQWGSXZIDJA-UHFFFAOYSA-N
MW530.71 g/mol
LogP7.38
Rot. Bonds6

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

tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate (PubChem CID 123730746) has the molecular formula C33H42N2O4 and a molecular weight of 530.71 g/mol. Its IUPAC name is tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate.

Molecular Properties

Compound Nametert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
PubChem CID123730746
Molecular FormulaC33H42N2O4
Molecular Weight530.71 g/mol
Exact Mass530.31
IUPAC Nametert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
SMILESCC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3
InChIInChI=1S/C33H42N2O4/c1-32(2,3)39-28(36)17-18-33(4,5)34-31(37)23-15-16-24-26(21-23)35-19-20-38-27-14-10-9-13-25(27)30(35)29(24)22-11-7-6-8-12-22/h9-10,13-16,21-22H,6-8,11-12,17-20H2,1-5H3,(H,34,37)
InChIKeyLOIYQWGSXZIDJA-UHFFFAOYSA-N
XLogP7.38
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.71
LogP ≤ 57.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate with MolForge

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Related Compounds

N-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
tert-butyl 2-[1-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]piperidin-4-yl]acetate
CID 123139489
4-[3-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-methyl-2-oxobutyl]benzoic acid
CID 123554965
N-[1-(4-acetamidopiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152346
13-cyclohexyl-N-[2-methyl-1-oxo-1-[4-(2-oxopropyl)piperidin-1-yl]propan-2-yl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 123438626
methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-3H-indole-5-carboxylate
CID 123584628
methyl 19-cyclohexyl-8-oxa-12-azatetracyclo[10.7.0.02,7.013,18]nonadeca-1(19),2,4,6,13(18),14,16-heptaene-15-carboxylate
CID 11995326
(E)-3-[4-[[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-ethylbutanoyl]amino]phenyl]prop-2-enoic acid
CID 23152852
methyl 2-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]propan-2-yl]-6-methyl-3H-indole-5-carboxylate
CID 123293928
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
4-[3-[1-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]cyclobutyl]-3-oxopropyl]benzoic acid
CID 123694583

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate?
The IUPAC name of tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate (CID 123730746) is tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate.
What is the SMILES notation for tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate?
The canonical SMILES for tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate is CC(C)(CCC(=O)OC(C)(C)C)NC(=O)c1ccc2c(C3CCCCC3)c3n(c2c1)CCOc1ccccc1-3.
What is the InChIKey of tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate?
The InChIKey is LOIYQWGSXZIDJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H42N2O4/c1-32(2,3)39-28(36)17-18-33(4,5)34-31(37)23-15-16-24-26(21-23)35-19-20-38-27-14-10-9-13-25(27)30(35)29(24)22-11-7-6-8-12-22/h9-10,13-16,21-22H,6-8,11-12,17-20H2,1-5H3,(H,34,37).
What are the key properties of tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate?
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate has a molecular weight of 530.71 g/mol, XLogP of 7.38, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate is sourced from PubChem (CID 123730746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).