N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide

C18H28FN3O3S — CID 95562741

IUPACN-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(C(=O)CNS(C)(=O)=O)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C18H28FN3O3S/c1-14(2)17-13-22(18(23)11-20-26(3,24)25)10-4-9-21(17)12-15-5-7-16(19)8-6-15/h5-8,14,17,20H,4,9-13H2,1-3H3/t17-/m0/s1
InChIKeyXSBVVTWWKDGYSJ-KRWDZBQOSA-N
MW385.51 g/mol
LogP1.43
Rot. Bonds6

About N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide

N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide (PubChem CID 95562741) has the molecular formula C18H28FN3O3S and a molecular weight of 385.51 g/mol. Its IUPAC name is N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
PubChem CID95562741
Molecular FormulaC18H28FN3O3S
Molecular Weight385.51 g/mol
Exact Mass385.18
IUPAC NameN-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide
SMILESCC(C)[C@@H]1CN(C(=O)CNS(C)(=O)=O)CCCN1Cc1ccc(F)cc1
InChIInChI=1S/C18H28FN3O3S/c1-14(2)17-13-22(18(23)11-20-26(3,24)25)10-4-9-21(17)12-15-5-7-16(19)8-6-15/h5-8,14,17,20H,4,9-13H2,1-3H3/t17-/m0/s1
InChIKeyXSBVVTWWKDGYSJ-KRWDZBQOSA-N
XLogP1.43
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.51
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[ethyl(methyl)amino]-1-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]ethanone
CID 95463785
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]butane-1,2-dione
CID 95551947
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-(2-methylimidazol-1-yl)propan-1-one
CID 95706995
(2R)-4-ethylsulfonyl-1-[(4-fluorophenyl)methyl]-2-propan-2-yl-1,4-diazepane
CID 95563966
[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(5-fluoro-2-pyridinyl)methanone
CID 95476377
1-[(3S)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-3-pyridin-3-ylpropan-1-one
CID 95502673
[(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

Frequently Asked Questions

What is the IUPAC name of N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide?
The IUPAC name of N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide (CID 95562741) is N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide?
The canonical SMILES for N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide is CC(C)[C@@H]1CN(C(=O)CNS(C)(=O)=O)CCCN1Cc1ccc(F)cc1.
What is the InChIKey of N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide?
The InChIKey is XSBVVTWWKDGYSJ-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H28FN3O3S/c1-14(2)17-13-22(18(23)11-20-26(3,24)25)10-4-9-21(17)12-15-5-7-16(19)8-6-15/h5-8,14,17,20H,4,9-13H2,1-3H3/t17-/m0/s1.
What are the key properties of N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide?
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide has a molecular weight of 385.51 g/mol, XLogP of 1.43, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]methanesulfonamide is sourced from PubChem (CID 95562741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).