(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

C18H22ClFN4O — CID 138809041

IUPAC(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(CN2CCCN(C(=O)c3c(F)ccc(C)c3Cl)CC2)[nH]1
InChIInChI=1S/C18H22ClFN4O/c1-12-4-5-14(20)16(17(12)19)18(25)24-7-3-6-23(8-9-24)11-15-21-10-13(2)22-15/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22)
InChIKeyIYSINNVXMIGYND-UHFFFAOYSA-N
MW364.85 g/mol
LogP3.17
Rot. Bonds3

About (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone

(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 138809041) has the molecular formula C18H22ClFN4O and a molecular weight of 364.85 g/mol. Its IUPAC name is (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID138809041
Molecular FormulaC18H22ClFN4O
Molecular Weight364.85 g/mol
Exact Mass364.15
IUPAC Name(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cnc(CN2CCCN(C(=O)c3c(F)ccc(C)c3Cl)CC2)[nH]1
InChIInChI=1S/C18H22ClFN4O/c1-12-4-5-14(20)16(17(12)19)18(25)24-7-3-6-23(8-9-24)11-15-21-10-13(2)22-15/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22)
InChIKeyIYSINNVXMIGYND-UHFFFAOYSA-N
XLogP3.17
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.85
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]-[3-(1,2,4-triazol-4-yl)phenyl]methanone
CID 138807905
[4-[(3-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(5-methyl-1H-imidazol-2-yl)methanone
CID 91839385
(3R)-1-(2-chloro-6-fluoro-3-methylbenzoyl)-3-ethylpiperidine-3-carboxylic acid
CID 97123772
(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110646489
[4-(2-chloroethyl)piperazin-1-yl]-(2,6-difluoro-3-methylphenyl)methanone
CID 82815621
(2,6-difluorophenyl)-[4-[(3-ethyl-1H-1,2,4-triazol-5-yl)methyl]piperazin-1-yl]methanone
CID 126794248
[3-(1-butylimidazol-2-yl)piperidin-1-yl]-(2-chloro-6-fluoro-3-methylphenyl)methanone
CID 72861491
[4-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methoxy-4-methylphenyl)methanone
CID 18284827
(5-chloro-2-pyridinyl)-[4-(1H-pyrazol-5-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 138808833
[4-[(4-chlorophenyl)methyl]-1,4-diazepan-1-yl]-(3-methylfuran-2-yl)methanone
CID 51292568
(3-bromo-2-chloro-6-fluorophenyl)-piperidin-1-ylmethanone
CID 164894050

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 138809041) is (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cnc(CN2CCCN(C(=O)c3c(F)ccc(C)c3Cl)CC2)[nH]1.
What is the InChIKey of (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is IYSINNVXMIGYND-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22ClFN4O/c1-12-4-5-14(20)16(17(12)19)18(25)24-7-3-6-23(8-9-24)11-15-21-10-13(2)22-15/h4-5,10H,3,6-9,11H2,1-2H3,(H,21,22).
What are the key properties of (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 364.85 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluoro-3-methylphenyl)-[4-[(5-methyl-1H-imidazol-2-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 138809041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).