5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one

C20H29FN2O — CID 126466113

IUPAC5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one
SMILESCCCN(CC1CC1)C1CCC(=O)N(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN2O/c1-2-12-22(14-16-3-4-16)19-9-10-20(24)23(13-11-19)15-17-5-7-18(21)8-6-17/h5-8,16,19H,2-4,9-15H2,1H3
InChIKeyGUAWISOTFQSGQF-UHFFFAOYSA-N
MW332.46 g/mol
LogP3.83
Rot. Bonds7

About 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one

5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one (PubChem CID 126466113) has the molecular formula C20H29FN2O and a molecular weight of 332.46 g/mol. Its IUPAC name is 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one.

Molecular Properties

Compound Name5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one
PubChem CID126466113
Molecular FormulaC20H29FN2O
Molecular Weight332.46 g/mol
Exact Mass332.23
IUPAC Name5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one
SMILESCCCN(CC1CC1)C1CCC(=O)N(Cc2ccc(F)cc2)CC1
InChIInChI=1S/C20H29FN2O/c1-2-12-22(14-16-3-4-16)19-9-10-20(24)23(13-11-19)15-17-5-7-18(21)8-6-17/h5-8,16,19H,2-4,9-15H2,1H3
InChIKeyGUAWISOTFQSGQF-UHFFFAOYSA-N
XLogP3.83
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.46
LogP ≤ 53.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one?
The IUPAC name of 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one (CID 126466113) is 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one.
What is the SMILES notation for 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one?
The canonical SMILES for 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one is CCCN(CC1CC1)C1CCC(=O)N(Cc2ccc(F)cc2)CC1.
What is the InChIKey of 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one?
The InChIKey is GUAWISOTFQSGQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H29FN2O/c1-2-12-22(14-16-3-4-16)19-9-10-20(24)23(13-11-19)15-17-5-7-18(21)8-6-17/h5-8,16,19H,2-4,9-15H2,1H3.
What are the key properties of 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one?
5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one has a molecular weight of 332.46 g/mol, XLogP of 3.83, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclopropylmethyl(propyl)amino]-1-[(4-fluorophenyl)methyl]azepan-2-one is sourced from PubChem (CID 126466113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).