(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine

C21H22N4O — CID 135132151

IUPAC(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(N)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C21H22N4O/c1-12-16-9-8-15-17(13-6-4-3-5-7-13)24-20(22)25-19(15)21(16,2)10-14-11-23-26-18(12)14/h3-7,11-12,16H,8-10H2,1-2H3,(H2,22,24,25)/t12-,16-,21-/m1/s1
InChIKeyPLIJMEQEULIVJM-YDZGXFTCSA-N
MW346.43 g/mol
LogP3.89
Rot. Bonds1

About (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine

(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine (PubChem CID 135132151) has the molecular formula C21H22N4O and a molecular weight of 346.43 g/mol. Its IUPAC name is (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine.

Molecular Properties

Compound Name(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
PubChem CID135132151
Molecular FormulaC21H22N4O
Molecular Weight346.43 g/mol
Exact Mass346.18
IUPAC Name(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine
SMILESC[C@H]1c2oncc2C[C@@]2(C)c3nc(N)nc(-c4ccccc4)c3CC[C@H]12
InChIInChI=1S/C21H22N4O/c1-12-16-9-8-15-17(13-6-4-3-5-7-13)24-20(22)25-19(15)21(16,2)10-14-11-23-26-18(12)14/h3-7,11-12,16H,8-10H2,1-2H3,(H2,22,24,25)/t12-,16-,21-/m1/s1
InChIKeyPLIJMEQEULIVJM-YDZGXFTCSA-N
XLogP3.89
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.43
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
The IUPAC name of (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine (CID 135132151) is (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine.
What is the SMILES notation for (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
The canonical SMILES for (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine is C[C@H]1c2oncc2C[C@@]2(C)c3nc(N)nc(-c4ccccc4)c3CC[C@H]12.
What is the InChIKey of (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
The InChIKey is PLIJMEQEULIVJM-YDZGXFTCSA-N. The full InChI is InChI=1S/C21H22N4O/c1-12-16-9-8-15-17(13-6-4-3-5-7-13)24-20(22)25-19(15)21(16,2)10-14-11-23-26-18(12)14/h3-7,11-12,16H,8-10H2,1-2H3,(H2,22,24,25)/t12-,16-,21-/m1/s1.
What are the key properties of (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine?
(6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine has a molecular weight of 346.43 g/mol, XLogP of 3.89, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,7R,11aR)-7,11a-dimethyl-4-phenyl-6,6a,7,11-tetrahydro-5H-[1,2]benzoxazolo[6,5-h]quinazolin-2-amine is sourced from PubChem (CID 135132151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).