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

C34H42N4O4 — CID 23152346

IUPACN-[1-(4-acetamidopiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCC(=O)NC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1
InChIInChI=1S/C34H42N4O4/c1-22(39)35-25-15-17-37(18-16-25)33(41)34(2,3)36-32(40)24-13-14-26-28(21-24)38-19-20-42-29-12-8-7-11-27(29)31(38)30(26)23-9-5-4-6-10-23/h7-8,11-14,21,23,25H,4-6,9-10,15-20H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyMWMZQATUUZGLOW-UHFFFAOYSA-N
MW570.73 g/mol
LogP5.38
Rot. Bonds5

About 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

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 (PubChem CID 23152346) has the molecular formula C34H42N4O4 and a molecular weight of 570.73 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[1-(4-acetamidopiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
PubChem CID23152346
Molecular FormulaC34H42N4O4
Molecular Weight570.73 g/mol
Exact Mass570.32
IUPAC NameN-[1-(4-acetamidopiperidin-1-yl)-2-methyl-1-oxopropan-2-yl]-13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
SMILESCC(=O)NC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1
InChIInChI=1S/C34H42N4O4/c1-22(39)35-25-15-17-37(18-16-25)33(41)34(2,3)36-32(40)24-13-14-26-28(21-24)38-19-20-42-29-12-8-7-11-27(29)31(38)30(26)23-9-5-4-6-10-23/h7-8,11-14,21,23,25H,4-6,9-10,15-20H2,1-3H3,(H,35,39)(H,36,40)
InChIKeyMWMZQATUUZGLOW-UHFFFAOYSA-N
XLogP5.38
TPSA92.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.73
LogP ≤ 55.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Related Compounds

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
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-[2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropyl]carbamate
CID 23152491
tert-butyl 4-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-4-methylpentanoate
CID 123730746
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
2-[(13-cyclohexyl-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-3-(dimethylamino)propanoic acid
CID 23152341
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
13-cyclohexyl-N-[2-(4-hydroxyphenyl)ethyl]-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carboxamide
CID 23152916
4-[[2-[(13-cyclohexyl-3-methoxy-6,7-dihydroindolo[1,2-d][1,4]benzoxazepine-10-carbonyl)amino]-2-methylpropanoyl]amino]benzoic acid
CID 23152312
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)NC1CCN(C(=O)C(C)(C)NC(=O)c2ccc3c(C4CCCCC4)c4n(c3c2)CCOc2ccccc2-4)CC1.
What is the InChIKey of 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?
The InChIKey is MWMZQATUUZGLOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H42N4O4/c1-22(39)35-25-15-17-37(18-16-25)33(41)34(2,3)36-32(40)24-13-14-26-28(21-24)38-19-20-42-29-12-8-7-11-27(29)31(38)30(26)23-9-5-4-6-10-23/h7-8,11-14,21,23,25H,4-6,9-10,15-20H2,1-3H3,(H,35,39)(H,36,40).
What are the key properties of 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?
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 has a molecular weight of 570.73 g/mol, XLogP of 5.38, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23152346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).