(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

C20H21ClN6O — CID 47536185

IUPAC(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C20H21ClN6O/c21-17-9-7-16(8-10-17)20(28)26-12-4-11-25(13-14-26)15-19-22-23-24-27(19)18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2
InChIKeyVIJHQSSATXRSHG-UHFFFAOYSA-N
MW396.88 g/mol
LogP2.66
Rot. Bonds4

About (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone

(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 47536185) has the molecular formula C20H21ClN6O and a molecular weight of 396.88 g/mol. Its IUPAC name is (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID47536185
Molecular FormulaC20H21ClN6O
Molecular Weight396.88 g/mol
Exact Mass396.15
IUPAC Name(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESO=C(c1ccc(Cl)cc1)N1CCCN(Cc2nnnn2-c2ccccc2)CC1
InChIInChI=1S/C20H21ClN6O/c21-17-9-7-16(8-10-17)20(28)26-12-4-11-25(13-14-26)15-19-22-23-24-27(19)18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2
InChIKeyVIJHQSSATXRSHG-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

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Related Compounds

(3-methylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 37085029
(4-ethoxyphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936153
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(2-fluorophenyl)methanone
CID 30936606
(4-morpholin-4-ylsulfonylphenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]methanone
CID 30936355
1-(azepan-1-yl)-2-[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]ethanone
CID 30738891
1-[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]propan-1-one
CID 30936476
[4-[(1-phenyltetrazol-5-yl)methyl]piperazin-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30857653
N,N-dimethyl-4-[(1-phenyltetrazol-5-yl)methyl]piperazine-1-carboxamide
CID 37206138
[4-[[1-(4-chlorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-cyclopentylmethanone
CID 30936500
[4-[[1-(4-ethoxyphenyl)tetrazol-5-yl]methyl]piperazin-1-yl]-(4-phenylphenyl)methanone
CID 30938779
1-[(1-phenyltetrazol-5-yl)methyl]azepane
CID 47010715
(3-chlorophenyl)-[4-[[1-(3,4-difluorophenyl)tetrazol-5-yl]methyl]piperazin-1-yl]methanone
CID 30938107

Frequently Asked Questions

What is the IUPAC name of (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 47536185) is (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is O=C(c1ccc(Cl)cc1)N1CCCN(Cc2nnnn2-c2ccccc2)CC1.
What is the InChIKey of (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is VIJHQSSATXRSHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN6O/c21-17-9-7-16(8-10-17)20(28)26-12-4-11-25(13-14-26)15-19-22-23-24-27(19)18-5-2-1-3-6-18/h1-3,5-10H,4,11-15H2.
What are the key properties of (4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone?
(4-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]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-chlorophenyl)-[4-[(1-phenyltetrazol-5-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 47536185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).