(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

C20H27FN4O — CID 95558752

IUPAC(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1[nH]cnc1CN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C20H27FN4O/c1-14(2)19-12-24(11-18-15(3)22-13-23-18)9-8-20(26)25(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyRMZOJALPMMNUGB-LJQANCHMSA-N
MW358.46 g/mol
LogP3.12
Rot. Bonds5

About (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one

(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95558752) has the molecular formula C20H27FN4O and a molecular weight of 358.46 g/mol. Its IUPAC name is (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95558752
Molecular FormulaC20H27FN4O
Molecular Weight358.46 g/mol
Exact Mass358.22
IUPAC Name(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1[nH]cnc1CN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1
InChIInChI=1S/C20H27FN4O/c1-14(2)19-12-24(11-18-15(3)22-13-23-18)9-8-20(26)25(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3,(H,22,23)/t19-/m1/s1
InChIKeyRMZOJALPMMNUGB-LJQANCHMSA-N
XLogP3.12
TPSA52.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.46
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-[(4-fluorophenyl)methyl]-1-[(2-methyl-1H-imidazol-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56866991
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(1,3-thiazol-2-ylmethyl)-1,4-diazepan-5-one
CID 95399005
(3S)-1-[(1,5-dimethylpyrazol-4-yl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552861
4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56871277
(3R)-4-[(4-fluorophenyl)methyl]-1-[(2-methoxypyrimidin-5-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95550370
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-thiadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95551332
(3R)-4-[(4-fluorophenyl)methyl]-1-[(1-methylimidazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95539488
(3R)-1-[(5-ethyl-2-pyridinyl)methyl]-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95476993
(3R)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1,3,4-oxadiazol-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95445198
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558414
4-[(4-fluorophenyl)methyl]-1-(2-hydroxyethyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56879089
4-[(4-fluorophenyl)methyl]-1-[(5-methylfuran-2-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 56868950

Frequently Asked Questions

What is the IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one (CID 95558752) is (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is Cc1[nH]cnc1CN1CCC(=O)N(Cc2ccc(F)cc2)[C@@H](C(C)C)C1.
What is the InChIKey of (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is RMZOJALPMMNUGB-LJQANCHMSA-N. The full InChI is InChI=1S/C20H27FN4O/c1-14(2)19-12-24(11-18-15(3)22-13-23-18)9-8-20(26)25(19)10-16-4-6-17(21)7-5-16/h4-7,13-14,19H,8-12H2,1-3H3,(H,22,23)/t19-/m1/s1.
What are the key properties of (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one?
(3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 358.46 g/mol, XLogP of 3.12, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-4-[(4-fluorophenyl)methyl]-1-[(5-methyl-1H-imidazol-4-yl)methyl]-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95558752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).