6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

C27H25FN2O3 — CID 1450898

IUPAC6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCc4ccccc43)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C27H25FN2O3/c1-27(2)26(32)30(17-18-9-12-21(28)13-10-18)23-16-20(11-14-24(23)33-27)25(31)29-15-5-7-19-6-3-4-8-22(19)29/h3-4,6,8-14,16H,5,7,15,17H2,1-2H3
InChIKeyYXTGAIBSWFJZCY-UHFFFAOYSA-N
MW444.51 g/mol
LogP5.12
Rot. Bonds3

About 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one

6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (PubChem CID 1450898) has the molecular formula C27H25FN2O3 and a molecular weight of 444.51 g/mol. Its IUPAC name is 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
PubChem CID1450898
Molecular FormulaC27H25FN2O3
Molecular Weight444.51 g/mol
Exact Mass444.18
IUPAC Name6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one
SMILESCC1(C)Oc2ccc(C(=O)N3CCCc4ccccc43)cc2N(Cc2ccc(F)cc2)C1=O
InChIInChI=1S/C27H25FN2O3/c1-27(2)26(32)30(17-18-9-12-21(28)13-10-18)23-16-20(11-14-24(23)33-27)25(31)29-15-5-7-19-6-3-4-8-22(19)29/h3-4,6,8-14,16H,5,7,15,17H2,1-2H3
InChIKeyYXTGAIBSWFJZCY-UHFFFAOYSA-N
XLogP5.12
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.51
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one with MolForge

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Related Compounds

6-(3,4-dihydro-2H-quinoline-1-carbonyl)-2,2-dimethyl-4-[(4-methylphenyl)methyl]-1,4-benzoxazin-3-one
CID 1450899
4-benzyl-2,2-dimethyl-6-(pyrrolidine-1-carbonyl)-1,4-benzoxazin-3-one
CID 1450828
4-[(4-fluorophenyl)methyl]-2,2-dimethyl-N-(2-methylbutan-2-yl)-3-oxo-1,4-benzoxazine-6-carboxamide
CID 3223102
2,2-dimethyl-6-(morpholine-4-carbonyl)-4-[(4-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 1450875
3,4-dihydro-2H-quinolin-1-yl-(3,4-dimethylphenyl)methanone
CID 776290
[4-(chloromethyl)phenyl]-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 43333292
N-hydroxy-2,2-dimethyl-3-oxo-4-[[4-(trifluoromethyl)phenyl]methyl]-1,4-benzoxazine-6-carboxamide
CID 126645915
5-[(6-fluoro-2,2-dimethyl-3-oxo-1,4-benzoxazin-4-yl)methyl]furan-2-carboxylic acid
CID 94743679
(3-chloro-4-methylphenyl)-(3,4-dihydro-2H-quinolin-1-yl)methanone
CID 806851
6-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-2,2-dimethyl-4-phenacyl-1,4-benzoxazin-3-one
CID 3212421
7-(3,4-dihydro-2H-quinoline-1-carbonyl)-2-methyl-4H-1,4-benzoxazin-3-one
CID 110682831
3,4-dihydro-2H-quinolin-1-yl-(4-fluoro-3-sulfanylphenyl)methanone
CID 107021556

Frequently Asked Questions

What is the IUPAC name of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The IUPAC name of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one (CID 1450898) is 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The canonical SMILES for 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is CC1(C)Oc2ccc(C(=O)N3CCCc4ccccc43)cc2N(Cc2ccc(F)cc2)C1=O.
What is the InChIKey of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
The InChIKey is YXTGAIBSWFJZCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25FN2O3/c1-27(2)26(32)30(17-18-9-12-21(28)13-10-18)23-16-20(11-14-24(23)33-27)25(31)29-15-5-7-19-6-3-4-8-22(19)29/h3-4,6,8-14,16H,5,7,15,17H2,1-2H3.
What are the key properties of 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one?
6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one has a molecular weight of 444.51 g/mol, XLogP of 5.12, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3,4-dihydro-2H-quinoline-1-carbonyl)-4-[(4-fluorophenyl)methyl]-2,2-dimethyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 1450898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).