8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

C19H18N2O3 — CID 154859381

IUPAC8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCC(c3ccccc3)C2)N1
InChIInChI=1S/C19H18N2O3/c22-17-12-24-18-15(7-4-8-16(18)20-17)19(23)21-10-9-14(11-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,20,22)
InChIKeySHIZRMSYQDQVLF-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.65
Rot. Bonds2

About 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one

8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (PubChem CID 154859381) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
PubChem CID154859381
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2c(cccc2C(=O)N2CCC(c3ccccc3)C2)N1
InChIInChI=1S/C19H18N2O3/c22-17-12-24-18-15(7-4-8-16(18)20-17)19(23)21-10-9-14(11-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,20,22)
InChIKeySHIZRMSYQDQVLF-UHFFFAOYSA-N
XLogP2.65
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3,4-dihydro-2H-1,4-benzoxazin-8-yl-(3-phenylpyrrolidin-1-yl)methanone
CID 154857351
8-[3-(methylamino)piperidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 119490561
8-(3-piperazin-1-ylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 120996295
8-[(2R)-2-(3-fluorophenyl)pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95339438
8-[2-cyclobutyl-4-(cyclopropanecarbonyl)piperazine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 167960747
8-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one;hydrochloride
CID 120805444
4-[(3-oxo-4H-1,4-benzoxazin-8-yl)methyl]piperidine-1-carboxylic acid
CID 69414379
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
8-(1-phenyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)-4H-1,4-benzoxazin-3-one
CID 155947958
8-[(2S)-2-[(4-methylpyrazol-1-yl)methyl]pyrrolidine-1-carbonyl]-4H-1,4-benzoxazin-3-one
CID 95605838
3-oxo-N-propan-2-yl-4H-1,4-benzoxazine-8-carboxamide
CID 110701488
(3-phenylpyrrolidin-1-yl)-(1H-pyrazol-4-yl)methanone
CID 62069692

Frequently Asked Questions

What is the IUPAC name of 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The IUPAC name of 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one (CID 154859381) is 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is O=C1COc2c(cccc2C(=O)N2CCC(c3ccccc3)C2)N1.
What is the InChIKey of 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
The InChIKey is SHIZRMSYQDQVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O3/c22-17-12-24-18-15(7-4-8-16(18)20-17)19(23)21-10-9-14(11-21)13-5-2-1-3-6-13/h1-8,14H,9-12H2,(H,20,22).
What are the key properties of 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one?
8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one has a molecular weight of 322.36 g/mol, XLogP of 2.65, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-phenylpyrrolidine-1-carbonyl)-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 154859381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).