(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

C22H26FN3O2 — CID 95552853

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C22H26FN3O2/c1-15(2)20-14-25(22(28)18-7-4-16(3)24-12-18)11-10-21(27)26(20)13-17-5-8-19(23)9-6-17/h4-9,12,15,20H,10-11,13-14H2,1-3H3/t20-/m0/s1
InChIKeyVVDHFKTYCCLQLS-FQEVSTJZSA-N
MW383.47 g/mol
LogP3.43
Rot. Bonds4

About (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one

(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95552853) has the molecular formula C22H26FN3O2 and a molecular weight of 383.47 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95552853
Molecular FormulaC22H26FN3O2
Molecular Weight383.47 g/mol
Exact Mass383.20
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1ccc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1
InChIInChI=1S/C22H26FN3O2/c1-15(2)20-14-25(22(28)18-7-4-16(3)24-12-18)11-10-21(27)26(20)13-17-5-8-19(23)9-6-17/h4-9,12,15,20H,10-11,13-14H2,1-3H3/t20-/m0/s1
InChIKeyVVDHFKTYCCLQLS-FQEVSTJZSA-N
XLogP3.43
TPSA53.51 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 53.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one with MolForge

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Related Compounds

(3S)-4-[(4-fluorophenyl)methyl]-1-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(pyridine-4-carbonyl)-1,4-diazepan-5-one
CID 95560970
(3R)-1-benzoyl-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-5-one
CID 95552088
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
[(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1,4-diazepan-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 95539436
(3S)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95463536
(3R)-4-[(4-fluorophenyl)methyl]-1-(2-methyl-1,3-thiazole-5-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95463534
(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95553878
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558848
N-[2-[(3R)-4-[(4-fluorophenyl)methyl]-5-oxo-3-propan-2-yl-1,4-diazepan-1-yl]-2-oxoethyl]acetamide
CID 95555186
4-[(4-fluorophenyl)methyl]-1-(piperidine-1-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 56867661
(3R)-4-[(4-fluorophenyl)methyl]-3-propan-2-yl-1-(2-propan-2-ylsulfanylacetyl)-1,4-diazepan-5-one
CID 95708175

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (CID 95552853) is (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1ccc(C(=O)N2CCC(=O)N(Cc3ccc(F)cc3)[C@H](C(C)C)C2)cn1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is VVDHFKTYCCLQLS-FQEVSTJZSA-N. The full InChI is InChI=1S/C22H26FN3O2/c1-15(2)20-14-25(22(28)18-7-4-16(3)24-12-18)11-10-21(27)26(20)13-17-5-8-19(23)9-6-17/h4-9,12,15,20H,10-11,13-14H2,1-3H3/t20-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 383.47 g/mol, XLogP of 3.43, 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-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95552853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).