[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

C16H24FN3O — CID 62650348

IUPAC[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCCNc1c(F)cccc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C16H24FN3O/c1-3-8-18-15-13(6-4-7-14(15)17)16(21)20-10-5-9-19(2)11-12-20/h4,6-7,18H,3,5,8-12H2,1-2H3
InChIKeyGZZGHBMPVJJBBM-UHFFFAOYSA-N
MW293.39 g/mol
LogP2.43
Rot. Bonds4

About [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone

[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (PubChem CID 62650348) has the molecular formula C16H24FN3O and a molecular weight of 293.39 g/mol. Its IUPAC name is [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.

Molecular Properties

Compound Name[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
PubChem CID62650348
Molecular FormulaC16H24FN3O
Molecular Weight293.39 g/mol
Exact Mass293.19
IUPAC Name[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone
SMILESCCCNc1c(F)cccc1C(=O)N1CCCN(C)CC1
InChIInChI=1S/C16H24FN3O/c1-3-8-18-15-13(6-4-7-14(15)17)16(21)20-10-5-9-19(2)11-12-20/h4,6-7,18H,3,5,8-12H2,1-2H3
InChIKeyGZZGHBMPVJJBBM-UHFFFAOYSA-N
XLogP2.43
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.39
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-fluoro-2-(propylamino)phenyl]-pyrrolidin-1-ylmethanone
CID 62648575
[3-fluoro-2-(propylamino)phenyl]-(3-hydroxypiperidin-1-yl)methanone
CID 62661412
(3,4-dihydroxypyrrolidin-1-yl)-[3-fluoro-2-(propylamino)phenyl]methanone
CID 106673755
[2-(ethylamino)-3-fluorophenyl]-piperidin-1-ylmethanone
CID 62650415
azocan-1-yl-[2-(ethylamino)-3-fluorophenyl]methanone
CID 62650057
(2,2-dimethylpyrrolidin-1-yl)-[3-fluoro-2-(propylamino)phenyl]methanone
CID 63219093
[3,5-difluoro-4-(propylamino)phenyl]-(4-methylpiperazin-1-yl)methanone
CID 63187434
(2-fluoro-3-methylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 80717951
[2-(ethylamino)-3-fluorophenyl]-(1,4-thiazepan-4-yl)methanone
CID 62660209
(4-methyl-1,4-diazepan-1-yl)-[6-(propylamino)-2-pyridinyl]methanone
CID 62240932
(2,3-dimethylpiperidin-1-yl)-[3-fluoro-2-(propylamino)phenyl]methanone
CID 62659970
N-cyclobutyl-3-fluoro-2-(propylamino)benzamide
CID 62662485

Frequently Asked Questions

What is the IUPAC name of [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The IUPAC name of [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone (CID 62650348) is [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone.
What is the SMILES notation for [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The canonical SMILES for [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is CCCNc1c(F)cccc1C(=O)N1CCCN(C)CC1.
What is the InChIKey of [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
The InChIKey is GZZGHBMPVJJBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24FN3O/c1-3-8-18-15-13(6-4-7-14(15)17)16(21)20-10-5-9-19(2)11-12-20/h4,6-7,18H,3,5,8-12H2,1-2H3.
What are the key properties of [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone?
[3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone has a molecular weight of 293.39 g/mol, XLogP of 2.43, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-fluoro-2-(propylamino)phenyl]-(4-methyl-1,4-diazepan-1-yl)methanone is sourced from PubChem (CID 62650348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).