(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

C14H19FN2O — CID 80717951

IUPAC(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C)CC2)c1F
InChIInChI=1S/C14H19FN2O/c1-11-5-3-6-12(13(11)15)14(18)17-8-4-7-16(2)9-10-17/h3,5-6H,4,7-10H2,1-2H3
InChIKeyCYFAOGLTSWZJSF-UHFFFAOYSA-N
MW250.32 g/mol
LogP1.91
Rot. Bonds1

About (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone

(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 80717951) has the molecular formula C14H19FN2O and a molecular weight of 250.32 g/mol. Its IUPAC name is (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID80717951
Molecular FormulaC14H19FN2O
Molecular Weight250.32 g/mol
Exact Mass250.15
IUPAC Name(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCc1cccc(C(=O)N2CCCN(C)CC2)c1F
InChIInChI=1S/C14H19FN2O/c1-11-5-3-6-12(13(11)15)14(18)17-8-4-7-16(2)9-10-17/h3,5-6H,4,7-10H2,1-2H3
InChIKeyCYFAOGLTSWZJSF-UHFFFAOYSA-N
XLogP1.91
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.32
LogP ≤ 51.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(2-hydroxy-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 28775446
(2-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 904148
(1,1-dioxo-1,4-thiazinan-4-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711261
[4-(2-fluoro-3-methylbenzoyl)piperazin-1-yl]-phenylmethanone
CID 154833021
(4,4-dimethylazepan-1-yl)-(2-fluoro-3-methylphenyl)methanone
CID 80711269
(2-iodo-3-methylphenyl)-(4-methylpiperazin-1-yl)methanone
CID 103615023
ethyl 4-(2-fluoro-3-methylbenzoyl)piperazine-1-carboxylate
CID 80710422
[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-(2-fluoro-3-methylphenyl)methanone
CID 80710685
(2-fluoro-3-methylphenyl)-(4-propan-2-ylazepan-1-yl)methanone
CID 81481697
(4-fluoro-2-hydroxyphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 113346238
[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
CID 62650348
(3-methyl-2-nitrophenyl)-(4-methylpiperazin-1-yl)methanone
CID 4663299

Frequently Asked Questions

What is the IUPAC name of (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone (CID 80717951) is (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is Cc1cccc(C(=O)N2CCCN(C)CC2)c1F.
What is the InChIKey of (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is CYFAOGLTSWZJSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19FN2O/c1-11-5-3-6-12(13(11)15)14(18)17-8-4-7-16(2)9-10-17/h3,5-6H,4,7-10H2,1-2H3.
What are the key properties of (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone?
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 250.32 g/mol, XLogP of 1.91, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 80717951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).