(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C31H26F2N4O — CID 135131566

IUPAC(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H26F2N4O/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)33)36-30(23-13-19(15-32)35-26-10-6-4-7-20(23)26)37-29(22)31(24,2)14-18-16-34-38-28(17)18/h3-10,13,16-17,24H,11-12,14-15H2,1-2H3/t17-,24-,31-/m1/s1
InChIKeySAQAYJLYGBYKMY-HXIGGIJRSA-N
MW508.57 g/mol
LogP7.14
Rot. Bonds3

About (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 135131566) has the molecular formula C31H26F2N4O and a molecular weight of 508.57 g/mol. Its IUPAC name is (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID135131566
Molecular FormulaC31H26F2N4O
Molecular Weight508.57 g/mol
Exact Mass508.21
IUPAC Name(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12
InChIInChI=1S/C31H26F2N4O/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)33)36-30(23-13-19(15-32)35-26-10-6-4-7-20(23)26)37-29(22)31(24,2)14-18-16-34-38-28(17)18/h3-10,13,16-17,24H,11-12,14-15H2,1-2H3/t17-,24-,31-/m1/s1
InChIKeySAQAYJLYGBYKMY-HXIGGIJRSA-N
XLogP7.14
TPSA64.70 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.57
LogP ≤ 57.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Related Compounds

(6aR,7R,10aS)-4-(3,5-dimethyl-1,2-oxazol-4-yl)-7,10a-dimethyl-8-oxo-2-quinolin-4-yl-5,6,6a,7-tetrahydrobenzo[h]quinazoline-9-carbonitrile
CID 142378334
(6aS,7S,11aS)-7-methyl-N,11a-diphenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
CID 118291856
4-[6-(2,4-Difluorophenyl)-2-pyridin-3-ylquinazolin-4-yl]-3,5-dimethyl-1,2-oxazole
CID 117657977
5-[(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-4-yl]-1H-pyrimidine-2,4-dione
CID 118290966
(6aS,7S,11aS)-4-(3H-benzimidazol-5-yl)-11a-(4-fluorophenyl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291034
(6aS,7S,11aS)-2-(2-fluorophenyl)-4-methoxy-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291144
(6aS,7S,11aS)-11a-(3-fluorophenyl)-7-methyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291157
(6aS,7S,11aS)-11a-(4-fluorophenyl)-7-methyl-2-pyridin-3-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291204
(6aS,7S,11aS)-11a-(3-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291228
(6aS,7S,11aS)-2-(2-fluorophenyl)-7-methyl-11a-phenyl-4-propan-2-yloxy-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291272
(6aS,7S,11aS)-2-(2,6-difluorophenyl)-7-methyl-11a-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291551
(6aS,7S,11aS)-11a-(4-fluorophenyl)-4-(1H-indazol-7-yl)-2,7-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
CID 118291672

Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 135131566) is (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is C[C@H]1c2oncc2C[C@@]2(C)c3nc(-c4cc(CF)nc5ccccc45)nc(-c4ccccc4F)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is SAQAYJLYGBYKMY-HXIGGIJRSA-N. The full InChI is InChI=1S/C31H26F2N4O/c1-17-24-12-11-22-27(21-8-3-5-9-25(21)33)36-30(23-13-19(15-32)35-26-10-6-4-7-20(23)26)37-29(22)31(24,2)14-18-16-34-38-28(17)18/h3-10,13,16-17,24H,11-12,14-15H2,1-2H3/t17-,24-,31-/m1/s1.
What are the key properties of (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 508.57 g/mol, XLogP of 7.14, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aR)-2-[2-(fluoromethyl)quinolin-4-yl]-4-(2-fluorophenyl)-7,11a-dimethyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 135131566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).