(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone

C27H35N3O5 — CID 93338476

IUPAC(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C[C@H]3CN(C(=O)c4ccccc4C)CCO3)CC2)cc1OC
InChIInChI=1S/C27H35N3O5/c1-20-7-4-5-8-23(20)27(32)30-15-16-35-22(19-30)18-28-11-6-12-29(14-13-28)26(31)21-9-10-24(33-2)25(17-21)34-3/h4-5,7-10,17,22H,6,11-16,18-19H2,1-3H3/t22-/m0/s1
InChIKeyNYTKXZVIOVIMRK-QFIPXVFZSA-N
MW481.59 g/mol
LogP2.70
Rot. Bonds6

About (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone

(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 93338476) has the molecular formula C27H35N3O5 and a molecular weight of 481.59 g/mol. Its IUPAC name is (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
PubChem CID93338476
Molecular FormulaC27H35N3O5
Molecular Weight481.59 g/mol
Exact Mass481.26
IUPAC Name(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1ccc(C(=O)N2CCCN(C[C@H]3CN(C(=O)c4ccccc4C)CCO3)CC2)cc1OC
InChIInChI=1S/C27H35N3O5/c1-20-7-4-5-8-23(20)27(32)30-15-16-35-22(19-30)18-28-11-6-12-29(14-13-28)26(31)21-9-10-24(33-2)25(17-21)34-3/h4-5,7-10,17,22H,6,11-16,18-19H2,1-3H3/t22-/m0/s1
InChIKeyNYTKXZVIOVIMRK-QFIPXVFZSA-N
XLogP2.70
TPSA71.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.59
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(2R)-2-[[4-(3,4-dimethoxybenzoyl)-1,4-diazepan-1-yl]methyl]-N-phenylmorpholine-4-carboxamide
CID 92989998
(4-chlorophenyl)-[2-[[4-(2-methoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861858
[(2R)-2-[(2-methoxy-4-methylphenoxy)methyl]morpholin-4-yl]-(2-methylphenyl)methanone
CID 93336839
1-[2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholin-4-yl]-2-phenoxyethanone
CID 46059870
[2-(chloromethyl)morpholin-4-yl]-(3,4-dimethoxyphenyl)methanone
CID 81210339
(3-chlorophenyl)-[2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 42861839
1,3-benzodioxol-5-yl-[2-[[4-(2,6-dimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 46059832
(3-fluorophenyl)-[(2R)-2-[[4-(3,4,5-trimethoxybenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]methanone
CID 92988161
[2-[[4-(2-fluorobenzoyl)piperazin-1-yl]methyl]morpholin-4-yl]-(4-methylphenyl)methanone
CID 42861811
1-[4-[[4-(2-methylbenzoyl)morpholin-2-yl]methyl]piperazin-1-yl]-2-phenylethanone
CID 42861510
N-benzyl-2-[[4-(3-methoxybenzoyl)-1,4-diazepan-1-yl]methyl]morpholine-4-carboxamide
CID 46060441
(4-cyclopentyloxy-3-methoxyphenyl)-[4-(oxolan-2-ylmethyl)piperazin-1-yl]methanone
CID 55979698

Frequently Asked Questions

What is the IUPAC name of (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone (CID 93338476) is (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone is COc1ccc(C(=O)N2CCCN(C[C@H]3CN(C(=O)c4ccccc4C)CCO3)CC2)cc1OC.
What is the InChIKey of (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is NYTKXZVIOVIMRK-QFIPXVFZSA-N. The full InChI is InChI=1S/C27H35N3O5/c1-20-7-4-5-8-23(20)27(32)30-15-16-35-22(19-30)18-28-11-6-12-29(14-13-28)26(31)21-9-10-24(33-2)25(17-21)34-3/h4-5,7-10,17,22H,6,11-16,18-19H2,1-3H3/t22-/m0/s1.
What are the key properties of (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone?
(3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 481.59 g/mol, XLogP of 2.70, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dimethoxyphenyl)-[4-[[(2S)-4-(2-methylbenzoyl)morpholin-2-yl]methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 93338476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).