(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

C25H22FN5O — CID 118291884

IUPAC(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cncnc2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H22FN5O/c1-14-21-8-7-20-22(17-10-27-13-28-11-17)30-15(2)31-24(20)25(21,9-16-12-29-32-23(14)16)18-3-5-19(26)6-4-18/h3-6,10-14,21H,7-9H2,1-2H3/t14-,21-,25+/m0/s1
InChIKeyITDHIRMHHYLYEU-OGLLEDLLSA-N
MW427.48 g/mol
LogP4.58
Rot. Bonds2

About (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline

(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (PubChem CID 118291884) has the molecular formula C25H22FN5O and a molecular weight of 427.48 g/mol. Its IUPAC name is (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
PubChem CID118291884
Molecular FormulaC25H22FN5O
Molecular Weight427.48 g/mol
Exact Mass427.18
IUPAC Name(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline
SMILESCc1nc(-c2cncnc2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2
InChIInChI=1S/C25H22FN5O/c1-14-21-8-7-20-22(17-10-27-13-28-11-17)30-15(2)31-24(20)25(21,9-16-12-29-32-23(14)16)18-3-5-19(26)6-4-18/h3-6,10-14,21H,7-9H2,1-2H3/t14-,21-,25+/m0/s1
InChIKeyITDHIRMHHYLYEU-OGLLEDLLSA-N
XLogP4.58
TPSA77.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline with MolForge

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Related Compounds

7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-2-phenyl-7,8-dihydro-6H-quinazolin-5-one
CID 45483190
7-[[4-(6-fluoro-1,2-benzoxazol-3-yl)piperidin-1-yl]methyl]-7,8-dihydro-6H-quinazolin-5-one
CID 45483261
(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
US10745401, Example 150
CID 146344668
(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
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

Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline (CID 118291884) is (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is Cc1nc(-c2cncnc2)c2c(n1)[C@@]1(c3ccc(F)cc3)Cc3cnoc3[C@@H](C)[C@@H]1CC2.
What is the InChIKey of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
The InChIKey is ITDHIRMHHYLYEU-OGLLEDLLSA-N. The full InChI is InChI=1S/C25H22FN5O/c1-14-21-8-7-20-22(17-10-27-13-28-11-17)30-15(2)31-24(20)25(21,9-16-12-29-32-23(14)16)18-3-5-19(26)6-4-18/h3-6,10-14,21H,7-9H2,1-2H3/t14-,21-,25+/m0/s1.
What are the key properties of (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline?
(6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline has a molecular weight of 427.48 g/mol, XLogP of 4.58, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-11a-(4-fluorophenyl)-2,7-dimethyl-4-pyrimidin-5-yl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazoline is sourced from PubChem (CID 118291884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).