1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one

C26H21NO2 — CID 101367290

IUPAC1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
SMILESC[C@H](c1ccccc1)N1C(=O)Oc2ccc3ccccc3c2C1c1ccccc1
InChIInChI=1S/C26H21NO2/c1-18(19-10-4-2-5-11-19)27-25(21-13-6-3-7-14-21)24-22-15-9-8-12-20(22)16-17-23(24)29-26(27)28/h2-18,25H,1H3/t18-,25?/m1/s1
InChIKeyVKOLIXONIZWEFB-YDONVPIESA-N
MW379.46 g/mol
LogP6.50
Rot. Bonds3

About 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one

1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one (PubChem CID 101367290) has the molecular formula C26H21NO2 and a molecular weight of 379.46 g/mol. Its IUPAC name is 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one.

Molecular Properties

Compound Name1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
PubChem CID101367290
Molecular FormulaC26H21NO2
Molecular Weight379.46 g/mol
Exact Mass379.16
IUPAC Name1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one
SMILESC[C@H](c1ccccc1)N1C(=O)Oc2ccc3ccccc3c2C1c1ccccc1
InChIInChI=1S/C26H21NO2/c1-18(19-10-4-2-5-11-19)27-25(21-13-6-3-7-14-21)24-22-15-9-8-12-20(22)16-17-23(24)29-26(27)28/h2-18,25H,1H3/t18-,25?/m1/s1
InChIKeyVKOLIXONIZWEFB-YDONVPIESA-N
XLogP6.50
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500379.46
LogP ≤ 56.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(1R)-N,N-diethyl-1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3,2]benzoxazaphosphinin-3-amine
CID 177388305
(2S,10S)-10-phenyl-9,13-dioxa-11-azapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),3,5,7,15,17,19,21-octaen-12-one
CID 101424252
(1S,3R)-2-hydroxy-3-methyl-1-phenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 98199618
2-methylidene-1-propan-2-yl-1H-benzo[f]chromen-3-one
CID 70690575
(1R,3S)-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine-2-carbaldehyde
CID 101494058
(4S)-4-tert-butyl-3-[(1S)-1-phenylethyl]-1,3-oxazolidine-2,5-dione
CID 10858247
(1R,2S,16S,21S)-13,24-dioxa-15,22-diazaoctacyclo[20.12.0.02,15.03,12.04,9.016,21.025,34.028,33]tetratriaconta-3(12),4,6,8,10,25(34),26,28,30,32-decaene-14,23-dione
CID 132545903
ethyl 2-(2-methyl-3-oxo-1H-benzo[f][1,3]benzoxazin-1-yl)-3-oxobutanoate
CID 12612716
2-benzyl-1,3-diphenyl-1,3-dihydrobenzo[f][1,3]benzoxazine
CID 10895221
(3R,4S)-3-deuterio-4-phenyl-1-[(1R)-1-phenylethyl]azetidin-2-one
CID 10538773
(12R,15R,17S)-17-phenyl-15-prop-1-ynyl-11-oxa-16-azatetracyclo[8.7.0.02,7.012,16]heptadeca-1(10),2,4,6,8-pentaene
CID 53244138
(1S)-1-[(1R)-3-oxo-1,2-dihydrobenzo[f][1,3]benzoxazin-1-yl]-1,2-dihydrobenzo[f][1,3]benzoxazin-3-one
CID 102487535

Frequently Asked Questions

What is the IUPAC name of 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one?
The IUPAC name of 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one (CID 101367290) is 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one.
What is the SMILES notation for 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one?
The canonical SMILES for 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one is C[C@H](c1ccccc1)N1C(=O)Oc2ccc3ccccc3c2C1c1ccccc1.
What is the InChIKey of 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one?
The InChIKey is VKOLIXONIZWEFB-YDONVPIESA-N. The full InChI is InChI=1S/C26H21NO2/c1-18(19-10-4-2-5-11-19)27-25(21-13-6-3-7-14-21)24-22-15-9-8-12-20(22)16-17-23(24)29-26(27)28/h2-18,25H,1H3/t18-,25?/m1/s1.
What are the key properties of 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one?
1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one has a molecular weight of 379.46 g/mol, XLogP of 6.50, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-phenyl-2-[(1R)-1-phenylethyl]-1H-benzo[f][1,3]benzoxazin-3-one is sourced from PubChem (CID 101367290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).