(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone

C23H21NO4 — CID 101451017

IUPAC(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1)OC2
InChIInChI=1S/C23H21NO4/c1-26-20-13-18-15-28-24(23(25)17-11-7-4-8-12-17)22(16-9-5-3-6-10-16)19(18)14-21(20)27-2/h3-14,22H,15H2,1-2H3
InChIKeyOGERFGDTSQHTPY-UHFFFAOYSA-N
MW375.42 g/mol
LogP4.38
Rot. Bonds4

About (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone

(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone (PubChem CID 101451017) has the molecular formula C23H21NO4 and a molecular weight of 375.42 g/mol. Its IUPAC name is (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone.

Molecular Properties

Compound Name(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone
PubChem CID101451017
Molecular FormulaC23H21NO4
Molecular Weight375.42 g/mol
Exact Mass375.15
IUPAC Name(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone
SMILESCOc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1)OC2
InChIInChI=1S/C23H21NO4/c1-26-20-13-18-15-28-24(23(25)17-11-7-4-8-12-17)22(16-9-5-3-6-10-16)19(18)14-21(20)27-2/h3-14,22H,15H2,1-2H3
InChIKeyOGERFGDTSQHTPY-UHFFFAOYSA-N
XLogP4.38
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.42
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 6,7-dimethoxy-4-(4-nitrophenyl)-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 138974455
methyl 7-methoxy-4-phenyl-1,4-dihydro-2,3-benzoxazine-3-carboxylate
CID 134867191
(4-chlorophenyl)-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 46095698
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(3-methoxyphenyl)methanone
CID 992902
1-(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 4869004
(6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl)-[4-(methoxymethyl)phenyl]methanone
CID 18189567
(3,5-dichlorophenyl)-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 92772007
[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(4-ethoxyphenyl)methanone
CID 1306322
2-[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]acetic acid
CID 51434142
[(1S)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-(2,3,4,5,6-pentafluorophenyl)methanone
CID 92773311
[(1R)-1-(2-chlorophenyl)-6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-phenylmethanone
CID 92770735
1-[(1R)-6,7-dimethoxy-1-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]-3-methylbutan-1-one
CID 92760085

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone?
The IUPAC name of (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone (CID 101451017) is (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone.
What is the SMILES notation for (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone?
The canonical SMILES for (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone is COc1cc2c(cc1OC)C(c1ccccc1)N(C(=O)c1ccccc1)OC2.
What is the InChIKey of (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone?
The InChIKey is OGERFGDTSQHTPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21NO4/c1-26-20-13-18-15-28-24(23(25)17-11-7-4-8-12-17)22(16-9-5-3-6-10-16)19(18)14-21(20)27-2/h3-14,22H,15H2,1-2H3.
What are the key properties of (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone?
(6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone has a molecular weight of 375.42 g/mol, XLogP of 4.38, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethoxy-4-phenyl-1,4-dihydro-2,3-benzoxazin-3-yl)-phenylmethanone is sourced from PubChem (CID 101451017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).