6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

C21H22N2O4 — CID 162632414

IUPAC6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](O)C3)cc21
InChIInChI=1S/C21H22N2O4/c1-22-17-11-15(7-8-19(17)27-13-20(22)25)21(26)23-10-9-16(18(24)12-23)14-5-3-2-4-6-14/h2-8,11,16,18,24H,9-10,12-13H2,1H3/t16-,18+/m0/s1
InChIKeyRAICVRWCWUTCGR-FUHWJXTLSA-N
MW366.42 g/mol
LogP2.03
Rot. Bonds2

About 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one

6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (PubChem CID 162632414) has the molecular formula C21H22N2O4 and a molecular weight of 366.42 g/mol. Its IUPAC name is 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
PubChem CID162632414
Molecular FormulaC21H22N2O4
Molecular Weight366.42 g/mol
Exact Mass366.16
IUPAC Name6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)COc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](O)C3)cc21
InChIInChI=1S/C21H22N2O4/c1-22-17-11-15(7-8-19(17)27-13-20(22)25)21(26)23-10-9-16(18(24)12-23)14-5-3-2-4-6-14/h2-8,11,16,18,24H,9-10,12-13H2,1H3/t16-,18+/m0/s1
InChIKeyRAICVRWCWUTCGR-FUHWJXTLSA-N
XLogP2.03
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.42
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

6-[(4S)-3,3-dimethyl-4-phenylpyrrolidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 126454100
6-[(3S,4R)-3-benzyl-4-hydroxy-3-(hydroxymethyl)piperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155506669
(3S,4S)-3-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)-4-propylpiperidine-4-carboxylic acid
CID 164691603
4-methyl-6-(3-pyridin-4-ylazetidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 121495598
(3R,4R)-3-(cyclopropylmethyl)-4-hydroxy-1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidine-3-carboxylic acid
CID 155912833
6-[4-(2,2-dimethylpropanoyl)piperazine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 110801473
6-[(2R,3S)-2-(hydroxymethyl)-3-phenylmorpholine-4-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 155913899
4-methyl-6-[4-(3-methylbutanoyl)piperazine-1-carbonyl]-1,4-benzoxazin-3-one
CID 110800893
6-[(4aS,8aR)-4a-(hydroxymethyl)-1,2,3,4,5,7,8,8a-octahydro-1,6-naphthyridine-6-carbonyl]-4-methyl-1,4-benzoxazin-3-one
CID 56907101
4-methyl-3-oxo-1,4-benzoxazine-6-carboxamide
CID 82492126
N-[[1-(4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl)piperidin-4-yl]methyl]furan-3-carboxamide
CID 131908186
4-methyl-3-oxo-1,4-benzoxazine-6-carbonyl cyanide
CID 116918990

Frequently Asked Questions

What is the IUPAC name of 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one (CID 162632414) is 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)COc2ccc(C(=O)N3CC[C@@H](c4ccccc4)[C@H](O)C3)cc21.
What is the InChIKey of 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is RAICVRWCWUTCGR-FUHWJXTLSA-N. The full InChI is InChI=1S/C21H22N2O4/c1-22-17-11-15(7-8-19(17)27-13-20(22)25)21(26)23-10-9-16(18(24)12-23)14-5-3-2-4-6-14/h2-8,11,16,18,24H,9-10,12-13H2,1H3/t16-,18+/m0/s1.
What are the key properties of 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one?
6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 366.42 g/mol, XLogP of 2.03, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S,4S)-3-hydroxy-4-phenylpiperidine-1-carbonyl]-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 162632414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).