[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone

C20H21ClN6O — CID 51292540

IUPAC[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN6O/c21-18-7-5-16(6-8-18)14-25-9-2-10-26(12-11-25)20(28)17-3-1-4-19(13-17)27-15-22-23-24-27/h1,3-8,13,15H,2,9-12,14H2
InChIKeyISACRFREMISYEO-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.66
Rot. Bonds4

About [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone

[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (PubChem CID 51292540) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.

Molecular Properties

Compound Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
PubChem CID51292540
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
SMILESO=C(c1cccc(-n2cnnn2)c1)N1CCCN(Cc2ccc(Cl)cc2)CC1
InChIInChI=1S/C20H21ClN6O/c21-18-7-5-16(6-8-18)14-25-9-2-10-26(12-11-25)20(28)17-3-1-4-19(13-17)27-15-22-23-24-27/h1,3-8,13,15H,2,9-12,14H2
InChIKeyISACRFREMISYEO-UHFFFAOYSA-N
XLogP2.66
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.88
LogP ≤ 52.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone with MolForge

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Related Compounds

[4-[(4-ethoxyphenyl)methyl]piperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 39191568
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(4-pyrimidin-2-ylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 26519874
(4-chlorophenyl)methyl 3-(tetrazol-1-yl)benzoate
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N-[3-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]cyclopropanecarboxamide
CID 37079087
1-[4-(3-methylbenzoyl)-1,4-diazepan-1-yl]-2-[4-(tetrazol-1-yl)phenyl]ethanone
CID 78865874
N-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]-3-(tetrazol-1-yl)benzamide
CID 55930735
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
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[4-(2-chlorophenyl)sulfonylpiperazin-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone
CID 32573936
(4-benzylsulfonylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
CID 9298725
(3-hydroxypiperidin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone
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Frequently Asked Questions

What is the IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The IUPAC name of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone (CID 51292540) is [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone.
What is the SMILES notation for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The canonical SMILES for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is O=C(c1cccc(-n2cnnn2)c1)N1CCCN(Cc2ccc(Cl)cc2)CC1.
What is the InChIKey of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
The InChIKey is ISACRFREMISYEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-18-7-5-16(6-8-18)14-25-9-2-10-26(12-11-25)20(28)17-3-1-4-19(13-17)27-15-22-23-24-27/h1,3-8,13,15H,2,9-12,14H2.
What are the key properties of [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone?
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone has a molecular weight of 396.88 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-[3-(tetrazol-1-yl)phenyl]methanone is sourced from PubChem (CID 51292540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).