azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone

C20H22FNO — CID 126484495

IUPACazepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2cccc(C(=O)N3CCCCCC3)c2)cc1F
InChIInChI=1S/C20H22FNO/c1-15-9-10-17(14-19(15)21)16-7-6-8-18(13-16)20(23)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyDPOVIIRTAVUIQT-UHFFFAOYSA-N
MW311.40 g/mol
LogP4.82
Rot. Bonds2

About azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone

azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone (PubChem CID 126484495) has the molecular formula C20H22FNO and a molecular weight of 311.40 g/mol. Its IUPAC name is azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone.

Molecular Properties

Compound Nameazepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
PubChem CID126484495
Molecular FormulaC20H22FNO
Molecular Weight311.40 g/mol
Exact Mass311.17
IUPAC Nameazepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone
SMILESCc1ccc(-c2cccc(C(=O)N3CCCCCC3)c2)cc1F
InChIInChI=1S/C20H22FNO/c1-15-9-10-17(14-19(15)21)16-7-6-8-18(13-16)20(23)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3
InChIKeyDPOVIIRTAVUIQT-UHFFFAOYSA-N
XLogP4.82
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.40
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

azepan-1-yl-[3-(3,4-dimethylphenyl)phenyl]methanone
CID 126484493
azepan-1-yl-[3-(4-methylphenyl)phenyl]methanone
CID 126484488
3-[3-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 71189662
[3-(3-hydroxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
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azocan-1-yl-(3-methylphenyl)methanone
CID 3308040
(3-fluorophenyl)-piperidin-1-ylmethanone
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CID 55878769
[3-(4-ethoxyphenyl)phenyl]-pyrrolidin-1-ylmethanone
CID 162660899
[[3-[3-(pyrrolidine-1-carbonyl)phenyl]benzoyl]amino]astatine
CID 143483937
(3-fluorophenyl)-[4-(3-phenylbenzoyl)piperazin-1-yl]methanone
CID 110365297
2-[3-[3-(pyrrolidine-1-carbonyl)phenyl]phenyl]acetic acid
CID 74892517
[3-(5-methyl-1,3,4-oxadiazol-2-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 155948637

Frequently Asked Questions

What is the IUPAC name of azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone?
The IUPAC name of azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone (CID 126484495) is azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone.
What is the SMILES notation for azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone?
The canonical SMILES for azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone is Cc1ccc(-c2cccc(C(=O)N3CCCCCC3)c2)cc1F.
What is the InChIKey of azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone?
The InChIKey is DPOVIIRTAVUIQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FNO/c1-15-9-10-17(14-19(15)21)16-7-6-8-18(13-16)20(23)22-11-4-2-3-5-12-22/h6-10,13-14H,2-5,11-12H2,1H3.
What are the key properties of azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone?
azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone has a molecular weight of 311.40 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-1-yl-[3-(3-fluoro-4-methylphenyl)phenyl]methanone is sourced from PubChem (CID 126484495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).