[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

C21H22ClFN6O2 — CID 55791493

IUPAC[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-31-20-12-19(29-14-24-25-26-29)18(22)11-17(20)21(30)28-8-2-7-27(9-10-28)13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,2,7-10,13H2,1H3
InChIKeyKEHREVLXWZJRHL-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.81
Rot. Bonds5

About [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone

[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 55791493) has the molecular formula C21H22ClFN6O2 and a molecular weight of 444.90 g/mol. Its IUPAC name is [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID55791493
Molecular FormulaC21H22ClFN6O2
Molecular Weight444.90 g/mol
Exact Mass444.15
IUPAC Name[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCOc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C21H22ClFN6O2/c1-31-20-12-19(29-14-24-25-26-29)18(22)11-17(20)21(30)28-8-2-7-27(9-10-28)13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,2,7-10,13H2,1H3
InChIKeyKEHREVLXWZJRHL-UHFFFAOYSA-N
XLogP2.81
TPSA76.38 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.81
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

(4-amino-5-chloro-2-methoxyphenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 119838920
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-(4-fluorophenyl)-3,6-dihydro-2H-pyridin-1-yl]methanone
CID 87000792
[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-(3,5-dimethoxyphenyl)methanone
CID 55774799
[4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]piperazin-1-yl]-cyclobutylmethanone
CID 56512126
4-[5-chloro-2-methoxy-4-(tetrazol-1-yl)benzoyl]-N-(3-chloro-4-methylphenyl)piperazine-1-carboxamide
CID 55970735
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[3-(methylaminomethyl)piperidin-1-yl]methanone
CID 119396075
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
2-[5-[4-[(4-fluorophenyl)methyl]-1,4-diazepane-1-carbonyl]-6-methoxy-2-methylindazol-3-yl]-N,N-dimethyl-2-oxoacetamide
CID 143402877
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]methanone
CID 120809267
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996324
5-chloro-N-[(2,4-difluorophenyl)methyl]-2-methoxy-N-methyl-4-(tetrazol-1-yl)benzamide
CID 55775549

Frequently Asked Questions

What is the IUPAC name of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone (CID 55791493) is [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is COc1cc(-n2cnnn2)c(Cl)cc1C(=O)N1CCCN(Cc2ccc(F)cc2)CC1.
What is the InChIKey of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is KEHREVLXWZJRHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22ClFN6O2/c1-31-20-12-19(29-14-24-25-26-29)18(22)11-17(20)21(30)28-8-2-7-27(9-10-28)13-15-3-5-16(23)6-4-15/h3-6,11-12,14H,2,7-10,13H2,1H3.
What are the key properties of [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone?
[5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 444.90 g/mol, XLogP of 2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [5-chloro-2-methoxy-4-(tetrazol-1-yl)phenyl]-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 55791493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).