(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid

C18H23ClN4O4 — CID 154914106

IUPAC(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCN(Cc2ncc[nH]2)CC1.O=CO
InChIInChI=1S/C17H21ClN4O2.CH2O2/c1-24-15-11-13(18)3-4-14(15)17(23)22-8-2-7-21(9-10-22)12-16-19-5-6-20-16;2-1-3/h3-6,11H,2,7-10,12H2,1H3,(H,19,20);1H,(H,2,3)
InChIKeyOFCHXKBZEAVEBQ-UHFFFAOYSA-N
MW394.86 g/mol
LogP2.12
Rot. Bonds4

About (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid

(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid (PubChem CID 154914106) has the molecular formula C18H23ClN4O4 and a molecular weight of 394.86 g/mol. Its IUPAC name is (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid.

Molecular Properties

Compound Name(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid
PubChem CID154914106
Molecular FormulaC18H23ClN4O4
Molecular Weight394.86 g/mol
Exact Mass394.14
IUPAC Name(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid
SMILESCOc1cc(Cl)ccc1C(=O)N1CCCN(Cc2ncc[nH]2)CC1.O=CO
InChIInChI=1S/C17H21ClN4O2.CH2O2/c1-24-15-11-13(18)3-4-14(15)17(23)22-8-2-7-21(9-10-22)12-16-19-5-6-20-16;2-1-3/h3-6,11H,2,7-10,12H2,1H3,(H,19,20);1H,(H,2,3)
InChIKeyOFCHXKBZEAVEBQ-UHFFFAOYSA-N
XLogP2.12
TPSA98.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.86
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

[4-[(E)-but-2-enyl]-1,4-diazepan-1-yl]-(4-chloro-2-methoxyphenyl)methanone
CID 134713238
4-[4-(1H-imidazol-2-ylmethyl)piperazine-1-carbonyl]-3-methylbenzoic acid
CID 146143215
(4-chloro-2-methoxyphenyl)-(3,4-dihydroxypyrrolidin-1-yl)methanone
CID 106671460
(4-chloro-2-methoxyphenyl)-[4-(2-hydroxybutyl)piperazin-1-yl]methanone
CID 167937294
(4-fluoro-3-methoxyphenyl)-[9-(1H-imidazol-2-ylmethyl)-1-oxa-4,9-diazaspiro[5.5]undecan-4-yl]methanone;formic acid
CID 154913134
[4-(2-bromoethyl)-1,4-diazepan-1-yl]-(5-chloro-2-methoxyphenyl)methanone
CID 80666336
4-(4-chloro-2-methoxybenzoyl)-1,4-diazepan-2-one
CID 62898123
(4-chloro-2-methylphenyl)-[1-(1H-imidazol-2-ylmethyl)piperidin-3-yl]methanone
CID 45205723
(5-chloro-2-hydroxyphenyl)-[4-[(4-methoxyphenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 30953364
(2,4-dimethoxyphenyl)-[4-(1H-imidazol-2-ylmethylamino)piperidin-1-yl]methanone
CID 119111699
(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 30936586

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid?
The IUPAC name of (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid (CID 154914106) is (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid.
What is the SMILES notation for (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid?
The canonical SMILES for (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid is COc1cc(Cl)ccc1C(=O)N1CCCN(Cc2ncc[nH]2)CC1.O=CO.
What is the InChIKey of (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid?
The InChIKey is OFCHXKBZEAVEBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2.CH2O2/c1-24-15-11-13(18)3-4-14(15)17(23)22-8-2-7-21(9-10-22)12-16-19-5-6-20-16;2-1-3/h3-6,11H,2,7-10,12H2,1H3,(H,19,20);1H,(H,2,3).
What are the key properties of (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid?
(4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid has a molecular weight of 394.86 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-methoxyphenyl)-[4-(1H-imidazol-2-ylmethyl)-1,4-diazepan-1-yl]methanone;formic acid is sourced from PubChem (CID 154914106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).