2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one

C30H27F2N3O — CID 142378274

IUPAC2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one
SMILESCC1(C)C(=O)CCC2c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CCC21
InChIInChI=1S/C30H27F2N3O/c1-30(2)23-13-11-21-27(19(23)12-14-26(30)36)34-29(35-28(21)20-8-3-5-9-24(20)32)22-15-17(16-31)33-25-10-6-4-7-18(22)25/h3-10,15,19,23H,11-14,16H2,1-2H3
InChIKeyVPQWDUBOZIRXQJ-UHFFFAOYSA-N
MW483.56 g/mol
LogP7.00
Rot. Bonds3

About 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one

2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one (PubChem CID 142378274) has the molecular formula C30H27F2N3O and a molecular weight of 483.56 g/mol. Its IUPAC name is 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one.

Molecular Properties

Compound Name2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one
PubChem CID142378274
Molecular FormulaC30H27F2N3O
Molecular Weight483.56 g/mol
Exact Mass483.21
IUPAC Name2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one
SMILESCC1(C)C(=O)CCC2c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CCC21
InChIInChI=1S/C30H27F2N3O/c1-30(2)23-13-11-21-27(19(23)12-14-26(30)36)34-29(35-28(21)20-8-3-5-9-24(20)32)22-15-17(16-31)33-25-10-6-4-7-18(22)25/h3-10,15,19,23H,11-14,16H2,1-2H3
InChIKeyVPQWDUBOZIRXQJ-UHFFFAOYSA-N
XLogP7.00
TPSA55.74 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.56
LogP ≤ 57.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one with MolForge

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Related Compounds

CID 165110501
CID 165110501
(6aR,7R,10aS)-4-(2-fluorophenyl)-2-[2-(hydroxymethyl)quinolin-4-yl]-7,10a-dimethyl-8-oxo-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 135131742
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-propan-2-ylquinolin-4-yl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131271
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-1,11-dimethyl-12-oxo-4-quinolin-4-yl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-triene-13-carbonitrile
CID 135132149
(6aS,7S,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-4-yl-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485662
(6aR,7R,10aS)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-quinolin-5-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 153485508
(6aR,7R,10aS)-2-[6-(fluoromethyl)pyrimidin-4-yl]-4-(2-fluorophenyl)-10a-methyl-8-oxo-7-propyl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 153379874
(6aR,7R,10aS)-4-cyclopentyloxy-2-(8-fluoroquinolin-4-yl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aS,10aS)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-9-isocyano-7,7,10a-trimethyl-6,6a-dihydro-5H-benzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(3-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one;(6aR,7R,10aS)-9-isocyano-7,10a-dimethyl-4-(4-methylphenyl)-2-quinazolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazolin-8-one
CID 158132860
(1R,10R,11R,13S,15S)-6-(2-fluorophenyl)-13-isocyano-4-isoquinolin-4-yl-1,11-dimethyl-14-oxa-3,5-diazatetracyclo[8.5.0.02,7.013,15]pentadeca-2,4,6-trien-12-one
CID 153485465
(6aR,7R,10aR)-4-(2-fluorophenyl)-7,10a-dimethyl-2-(2-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 135131608
(6aR,7R,10aR)-4-(2-fluorophenyl)-9-isocyano-7,10a-dimethyl-2-(3-phenyl-4-pyridinyl)-5,6,6a,7,9,10-hexahydrobenzo[h]quinazolin-8-one
CID 153485658
3-[4-[(6aR,7R,9Z,10aR)-4-(2-fluorophenyl)-9-(hydroxymethylidene)-7,10a-dimethyl-8-oxo-6,6a,7,10-tetrahydro-5H-benzo[h]quinazolin-2-yl]-2-pyridinyl]propanoic acid
CID 135132114

Frequently Asked Questions

What is the IUPAC name of 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one?
The IUPAC name of 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one (CID 142378274) is 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one.
What is the SMILES notation for 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one?
The canonical SMILES for 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one is CC1(C)C(=O)CCC2c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CCC21.
What is the InChIKey of 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one?
The InChIKey is VPQWDUBOZIRXQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27F2N3O/c1-30(2)23-13-11-21-27(19(23)12-14-26(30)36)34-29(35-28(21)20-8-3-5-9-24(20)32)22-15-17(16-31)33-25-10-6-4-7-18(22)25/h3-10,15,19,23H,11-14,16H2,1-2H3.
What are the key properties of 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one?
2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one has a molecular weight of 483.56 g/mol, XLogP of 7.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,7-dimethyl-5,6,6a,9,10,10a-hexahydrobenzo[h]quinazolin-8-one is sourced from PubChem (CID 142378274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).