8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

C19H17FN2O3 — CID 95339438

IUPAC8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCC[C@@H]2c2cccc(F)c2)N1
InChIInChI=1S/C19H17FN2O3/c20-13-5-1-4-12(10-13)16-8-3-9-22(16)19(24)14-6-2-7-15-18(14)25-11-17(23)21-15/h1-2,4-7,10,16H,3,8-9,11H2,(H,21,23)/t16-/m1/s1
InChIKeyYUUVRPXQCDHKDF-MRXNPFEDSA-N
MW340.35 g/mol
LogP3.13
Rot. Bonds2

About 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one

8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 95339438) has the molecular formula C19H17FN2O3 and a molecular weight of 340.35 g/mol. Its IUPAC name is 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID95339438
Molecular FormulaC19H17FN2O3
Molecular Weight340.35 g/mol
Exact Mass340.12
IUPAC Name8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCC[C@@H]2c2cccc(F)c2)N1
InChIInChI=1S/C19H17FN2O3/c20-13-5-1-4-12(10-13)16-8-3-9-22(16)19(24)14-6-2-7-15-18(14)25-11-17(23)21-15/h1-2,4-7,10,16H,3,8-9,11H2,(H,21,23)/t16-/m1/s1
InChIKeyYUUVRPXQCDHKDF-MRXNPFEDSA-N
XLogP3.13
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747079
8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 154859381
(1,2-dimethylpyrrol-3-yl)-[(2S)-2-(3-fluorophenyl)piperidin-1-yl]methanone
CID 125158443
[2-(3-fluorophenyl)pyrrolidin-1-yl]-pyrrolidin-3-ylmethanone
CID 119721878
[2-(3-fluorophenyl)piperidin-1-yl]-[2-(1H-1,2,4-triazol-5-yl)phenyl]methanone
CID 70712664
8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95605838
6-[2-(3-fluorophenyl)azepane-1-carbonyl]-1H-pyridin-2-one
CID 91791269
4-chloro-3-[2-(3-fluorophenyl)pyrrolidine-1-carbonyl]benzonitrile
CID 166193513
5-[2-(3-fluorophenyl)azepane-1-carbonyl]-1-methylpyrimidine-2,4-dione
CID 91793434
(2-chloro-6-fluorophenyl)-[2-(3-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747030
(3-fluorophenyl)-[2-(4-fluorophenyl)pyrrolidin-1-yl]methanone
CID 50747006
2-(3-fluorophenyl)piperidine-1-carboxamide
CID 141445896

Frequently Asked Questions

What is the IUPAC name of 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one (CID 95339438) is 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2C(=O)N2CCC[C@@H]2c2cccc(F)c2)N1.
What is the InChIKey of 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is YUUVRPXQCDHKDF-MRXNPFEDSA-N. The full InChI is InChI=1S/C19H17FN2O3/c20-13-5-1-4-12(10-13)16-8-3-9-22(16)19(24)14-6-2-7-15-18(14)25-11-17(23)21-15/h1-2,4-7,10,16H,3,8-9,11H2,(H,21,23)/t16-/m1/s1.
What are the key properties of 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one?
8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 340.35 g/mol, XLogP of 3.13, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 95339438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).