(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C20H23FN2O3 — CID 95558848

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2ccco2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3/c1-14(2)17-13-22(20(25)18-4-3-11-26-18)10-9-19(24)23(17)12-15-5-7-16(21)8-6-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyWYNQHRRLJIHNEM-KRWDZBQOSA-N
MW358.41 g/mol
LogP3.32
Rot. Bonds4

About (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95558848) has the molecular formula C20H23FN2O3 and a molecular weight of 358.41 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95558848
Molecular FormulaC20H23FN2O3
Molecular Weight358.41 g/mol
Exact Mass358.17
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCC(C)[C@@H]1CN(C(=O)c2ccco2)CCC(=O)N1Cc1ccc(F)cc1
InChIInChI=1S/C20H23FN2O3/c1-14(2)17-13-22(20(25)18-4-3-11-26-18)10-9-19(24)23(17)12-15-5-7-16(21)8-6-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t17-/m0/s1
InChIKeyWYNQHRRLJIHNEM-KRWDZBQOSA-N
XLogP3.32
TPSA53.76 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.41
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95558848) is (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is CC(C)[C@@H]1CN(C(=O)c2ccco2)CCC(=O)N1Cc1ccc(F)cc1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is WYNQHRRLJIHNEM-KRWDZBQOSA-N. The full InChI is InChI=1S/C20H23FN2O3/c1-14(2)17-13-22(20(25)18-4-3-11-26-18)10-9-19(24)23(17)12-15-5-7-16(21)8-6-15/h3-8,11,14,17H,9-10,12-13H2,1-2H3/t17-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.41 g/mol, XLogP of 3.32, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95558848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).