1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione

C19H27FN2O2 — CID 95551947

IUPAC1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H27FN2O2/c1-4-18(23)19(24)22-11-5-10-21(17(13-22)14(2)3)12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3/t17-/m1/s1
InChIKeyFWNSVWAJGZZEQN-QGZVFWFLSA-N
MW334.44 g/mol
LogP2.86
Rot. Bonds5

About 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione (PubChem CID 95551947) has the molecular formula C19H27FN2O2 and a molecular weight of 334.44 g/mol. Its IUPAC name is 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione.

Molecular Properties

Compound Name1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
PubChem CID95551947
Molecular FormulaC19H27FN2O2
Molecular Weight334.44 g/mol
Exact Mass334.21
IUPAC Name1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
SMILESCCC(=O)C(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C19H27FN2O2/c1-4-18(23)19(24)22-11-5-10-21(17(13-22)14(2)3)12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3/t17-/m1/s1
InChIKeyFWNSVWAJGZZEQN-QGZVFWFLSA-N
XLogP2.86
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

Analyze 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione with MolForge

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Launch Full Analysis

Related Compounds

2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 95509612
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 95549246
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(4-methyl-1,2,4-triazol-3-yl)propan-1-one
CID 95713710
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-2-methylphenyl)methanone
CID 56872303
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(3-hydroxy-4-methylphenyl)methanone
CID 95539314
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 56871767
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95563966
[4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-pyridazin-3-ylmethanone
CID 56874994

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione?
The IUPAC name of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione (CID 95551947) is 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione.
What is the SMILES notation for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione?
The canonical SMILES for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione is CCC(=O)C(=O)N1CCCN(Cc2ccc(F)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione?
The InChIKey is FWNSVWAJGZZEQN-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H27FN2O2/c1-4-18(23)19(24)22-11-5-10-21(17(13-22)14(2)3)12-15-6-8-16(20)9-7-15/h6-9,14,17H,4-5,10-13H2,1-3H3/t17-/m1/s1.
What are the key properties of 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione?
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione has a molecular weight of 334.44 g/mol, XLogP of 2.86, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione is sourced from PubChem (CID 95551947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).