2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone

C20H32FN3O — CID 95463785

IUPAC2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
SMILESCCN(C)CC(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H32FN3O/c1-5-22(4)15-20(25)24-12-6-11-23(19(14-24)16(2)3)13-17-7-9-18(21)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3/t19-/m0/s1
InChIKeyREULTHGJKKAWDG-IBGZPJMESA-N
MW349.49 g/mol
LogP2.84
Rot. Bonds6

About 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone

2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone (PubChem CID 95463785) has the molecular formula C20H32FN3O and a molecular weight of 349.49 g/mol. Its IUPAC name is 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone.

Molecular Properties

Compound Name2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
PubChem CID95463785
Molecular FormulaC20H32FN3O
Molecular Weight349.49 g/mol
Exact Mass349.25
IUPAC Name2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
SMILESCCN(C)CC(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C20H32FN3O/c1-5-22(4)15-20(25)24-12-6-11-23(19(14-24)16(2)3)13-17-7-9-18(21)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3/t19-/m0/s1
InChIKeyREULTHGJKKAWDG-IBGZPJMESA-N
XLogP2.84
TPSA26.79 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.49
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone with MolForge

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Related Compounds

1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
CID 95562741
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-4-ylpropan-1-one
CID 95709171
3-[2-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]-1,3-oxazolidin-2-one
CID 95554091
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-morpholin-4-ylmethanone
CID 95509612
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673
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
1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-4-imidazol-1-ylbutan-1-one
CID 95549518
[(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]-pyridin-3-ylmethanone
CID 95476877
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-[5-(hydroxymethyl)furan-2-yl]methanone
CID 95549246
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-(2-methylimidazol-1-yl)propan-1-one
CID 95706995

Frequently Asked Questions

What is the IUPAC name of 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
The IUPAC name of 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone (CID 95463785) is 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone.
What is the SMILES notation for 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
The canonical SMILES for 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone is CCN(C)CC(=O)N1CCCN(Cc2ccc(F)cc2)[C@H](C(C)C)C1.
What is the InChIKey of 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
The InChIKey is REULTHGJKKAWDG-IBGZPJMESA-N. The full InChI is InChI=1S/C20H32FN3O/c1-5-22(4)15-20(25)24-12-6-11-23(19(14-24)16(2)3)13-17-7-9-18(21)10-8-17/h7-10,16,19H,5-6,11-15H2,1-4H3/t19-/m0/s1.
What are the key properties of 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone?
2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone has a molecular weight of 349.49 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone is sourced from PubChem (CID 95463785), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).