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

C17H19Cl2N3O2 — CID 110423059

IUPAC(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(CN2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)no1
InChIInChI=1S/C17H19Cl2N3O2/c1-12-9-14(20-24-12)11-21-5-2-6-22(8-7-21)17(23)13-3-4-15(18)16(19)10-13/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeySLFJPBDDFMBALF-UHFFFAOYSA-N
MW368.26 g/mol
LogP3.64
Rot. Bonds3

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

(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (PubChem CID 110423059) has the molecular formula C17H19Cl2N3O2 and a molecular weight of 368.26 g/mol. Its IUPAC name is (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
PubChem CID110423059
Molecular FormulaC17H19Cl2N3O2
Molecular Weight368.26 g/mol
Exact Mass367.09
IUPAC Name(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
SMILESCc1cc(CN2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)no1
InChIInChI=1S/C17H19Cl2N3O2/c1-12-9-14(20-24-12)11-21-5-2-6-22(8-7-21)17(23)13-3-4-15(18)16(19)10-13/h3-4,9-10H,2,5-8,11H2,1H3
InChIKeySLFJPBDDFMBALF-UHFFFAOYSA-N
XLogP3.64
TPSA49.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.26
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(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-chloro-6-fluorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 110646489
(4-benzyl-1,4-diazepan-1-yl)-(3,4-dichlorophenyl)methanone
CID 23969197
(3,4-dichlorophenyl)-[4-[(3-methyl-1,2-oxazol-5-yl)methyl]piperazin-1-yl]methanone
CID 51269599
(3,4-dichlorophenyl)-[4-[(4-fluorophenyl)methyl]-1,4-diazepan-1-yl]methanone
CID 23879138
[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]-(3-phenylphenyl)methanone
CID 110646405
(4-chloro-3-methylphenyl)-[4-(pyridin-4-ylmethyl)-1,4-diazepan-1-yl]methanone
CID 70719369
(3-ethoxy-4-methoxyphenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 86908243
2-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]-1-pyrrolidin-1-ylethanone
CID 71942307
(5-methylfuran-2-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]piperazin-1-yl]methanone
CID 56810132
(2-cyclobutylpyrazol-3-yl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone
CID 138025303

Frequently Asked Questions

What is the IUPAC name of (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The IUPAC name of (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone (CID 110423059) is (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The canonical SMILES for (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is Cc1cc(CN2CCCN(C(=O)c3ccc(Cl)c(Cl)c3)CC2)no1.
What is the InChIKey of (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
The InChIKey is SLFJPBDDFMBALF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2N3O2/c1-12-9-14(20-24-12)11-21-5-2-6-22(8-7-21)17(23)13-3-4-15(18)16(19)10-13/h3-4,9-10H,2,5-8,11H2,1H3.
What are the key properties of (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone?
(3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone has a molecular weight of 368.26 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3,4-dichlorophenyl)-[4-[(5-methyl-1,2-oxazol-3-yl)methyl]-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 110423059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).