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

C19H23FN4O3 — CID 95553878

IUPAC(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nonc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3/t16-/m0/s1
InChIKeyKEWBHYNDTVMEJH-INIZCTEOSA-N
MW374.42 g/mol
LogP2.42
Rot. Bonds4

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

(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one (PubChem CID 95553878) has the molecular formula C19H23FN4O3 and a molecular weight of 374.42 g/mol. Its IUPAC name is (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.

Molecular Properties

Compound Name(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
PubChem CID95553878
Molecular FormulaC19H23FN4O3
Molecular Weight374.42 g/mol
Exact Mass374.18
IUPAC Name(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
SMILESCc1nonc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1
InChIInChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3/t16-/m0/s1
InChIKeyKEWBHYNDTVMEJH-INIZCTEOSA-N
XLogP2.42
TPSA79.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 52.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(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-(5-methylpyrazine-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95554395
(3R)-4-[(4-fluorophenyl)methyl]-1-(furan-2-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95558848
(3R)-4-[(4-fluorophenyl)methyl]-1-(6-methylpyridine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95552853
(3S)-4-[(4-fluorophenyl)methyl]-1-(6-oxo-1H-pyrazine-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one
CID 95555058
(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
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
[4-[(4-fluorophenyl)methyl]piperazin-1-yl]-(4-methyl-1,2,5-oxadiazol-3-yl)methanone
CID 71691416

Frequently Asked Questions

What is the IUPAC name of (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The IUPAC name of (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) is (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one.
What is the SMILES notation for (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The canonical SMILES for (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is Cc1nonc1C(=O)N1CCC(=O)N(Cc2ccc(F)cc2)[C@H](C(C)C)C1.
What is the InChIKey of (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
The InChIKey is KEWBHYNDTVMEJH-INIZCTEOSA-N. The full InChI is InChI=1S/C19H23FN4O3/c1-12(2)16-11-23(19(26)18-13(3)21-27-22-18)9-8-17(25)24(16)10-14-4-6-15(20)7-5-14/h4-7,12,16H,8-11H2,1-3H3/t16-/m0/s1.
What are the key properties of (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one?
(3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one has a molecular weight of 374.42 g/mol, XLogP of 2.42, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-4-[(4-fluorophenyl)methyl]-1-(4-methyl-1,2,5-oxadiazole-3-carbonyl)-3-propan-2-yl-1,4-diazepan-5-one is sourced from PubChem (CID 95553878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).