[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

C25H23NO2 — CID 167842841

IUPAC[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1(c2ccc(C(=O)N3c4ccccc4OCC3c3ccccc3)cc2)CC1
InChIInChI=1S/C25H23NO2/c1-25(15-16-25)20-13-11-19(12-14-20)24(27)26-21-9-5-6-10-23(21)28-17-22(26)18-7-3-2-4-8-18/h2-14,22H,15-17H2,1H3
InChIKeyMJPVTBJNYOVWTJ-UHFFFAOYSA-N
MW369.46 g/mol
LogP5.52
Rot. Bonds3

About [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone

[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (PubChem CID 167842841) has the molecular formula C25H23NO2 and a molecular weight of 369.46 g/mol. Its IUPAC name is [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
PubChem CID167842841
Molecular FormulaC25H23NO2
Molecular Weight369.46 g/mol
Exact Mass369.17
IUPAC Name[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone
SMILESCC1(c2ccc(C(=O)N3c4ccccc4OCC3c3ccccc3)cc2)CC1
InChIInChI=1S/C25H23NO2/c1-25(15-16-25)20-13-11-19(12-14-20)24(27)26-21-9-5-6-10-23(21)28-17-22(26)18-7-3-2-4-8-18/h2-14,22H,15-17H2,1H3
InChIKeyMJPVTBJNYOVWTJ-UHFFFAOYSA-N
XLogP5.52
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500369.46
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(5S)-5-methyl-5-naphthalen-2-yl-3-[2-oxo-2-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]imidazolidine-2,4-dione
CID 25363191
1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]-2-(4-phenylpiperazin-1-yl)ethanone
CID 9344982
2-(4-methylpiperidin-1-ium-1-yl)-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9346732
(5S)-5-(3,4-difluorophenyl)-5-methyl-3-[2-oxo-2-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethyl]imidazolidine-2,4-dione
CID 41236358
4-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzamide
CID 18775347
2-[2-oxo-2-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethoxy]benzonitrile
CID 42918249
2-cyclopentylsulfanyl-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 40754553
2-[4-(2-methylphenyl)piperazin-1-ium-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9348724
2-[(2S)-2-methylpiperidin-1-yl]-1-[(3R)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 98938846
2-(4-benzoyl-2,3-dihydro-1,4-benzoxazin-3-yl)butanoic acid
CID 57375085
2-[5-(4-methylphenyl)tetrazol-2-yl]-1-[(3S)-3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl]ethanone
CID 9326427
2-(2-bromophenyl)sulfanyl-1-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)ethanone
CID 18272208

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The IUPAC name of [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone (CID 167842841) is [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone.
What is the SMILES notation for [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The canonical SMILES for [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is CC1(c2ccc(C(=O)N3c4ccccc4OCC3c3ccccc3)cc2)CC1.
What is the InChIKey of [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
The InChIKey is MJPVTBJNYOVWTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23NO2/c1-25(15-16-25)20-13-11-19(12-14-20)24(27)26-21-9-5-6-10-23(21)28-17-22(26)18-7-3-2-4-8-18/h2-14,22H,15-17H2,1H3.
What are the key properties of [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone?
[4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone has a molecular weight of 369.46 g/mol, XLogP of 5.52, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylcyclopropyl)phenyl]-(3-phenyl-2,3-dihydro-1,4-benzoxazin-4-yl)methanone is sourced from PubChem (CID 167842841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).