(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

C17H19ClFN3O2 — CID 110646489

IUPAC(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(CN2CCCN(C(=O)c3c(F)cccc3Cl)CC2)no1
InChIInChI=1S/C17H19ClFN3O2/c1-12-10-13(20-24-12)11-21-6-3-7-22(9-8-21)17(23)16-14(18)4-2-5-15(16)19/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyLJFHQEMVTBAUAU-UHFFFAOYSA-N
MW351.81 g/mol
LogP3.12
Rot. Bonds3

About (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone

(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110646489) has the molecular formula C17H19ClFN3O2 and a molecular weight of 351.81 g/mol. Its IUPAC name is (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID110646489
Molecular FormulaC17H19ClFN3O2
Molecular Weight351.81 g/mol
Exact Mass351.11
IUPAC Name(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(CN2CCCN(C(=O)c3c(F)cccc3Cl)CC2)no1
InChIInChI=1S/C17H19ClFN3O2/c1-12-10-13(20-24-12)11-21-6-3-7-22(9-8-21)17(23)16-14(18)4-2-5-15(16)19/h2,4-5,10H,3,6-9,11H2,1H3
InChIKeyLJFHQEMVTBAUAU-UHFFFAOYSA-N
XLogP3.12
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.81
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423059
(4-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110423049
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-[4-(trifluoromethyl)phenyl]methanone
CID 110646494
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
2-(4-fluorophenyl)-1-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 110423065
(2-chloro-6-fluorophenyl)-[4-(furan-2-ylmethyl)piperazin-1-yl]methanone
CID 17249437
N-(2-fluorophenyl)-4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazine-1-carboxamide
CID 86907151
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,5-dichlorophenyl)methanone
CID 108547426
[4-(2-chloro-6-fluorobenzoyl)-1,4-diazepan-1-yl]-(2,6-dimethoxyphenyl)methanone
CID 108544564
(2-chloro-6-fluorophenyl)-[4-[2-(2-hydroxyethoxy)ethyl]-1,4-diazepan-1-yl]methanone
CID 137345496
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-(3-phenylphenyl)methanone
CID 110646405
(5-methylfuran-2-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56810132

Frequently Asked Questions

What is the IUPAC name of (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 110646489) is (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cc(CN2CCCN(C(=O)c3c(F)cccc3Cl)CC2)no1.
What is the InChIKey of (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is LJFHQEMVTBAUAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClFN3O2/c1-12-10-13(20-24-12)11-21-6-3-7-22(9-8-21)17(23)16-14(18)4-2-5-15(16)19/h2,4-5,10H,3,6-9,11H2,1H3.
What are the key properties of (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
(2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 351.81 g/mol, XLogP of 3.12, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110646489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).