(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline

C22H22N2O — CID 140911448

IUPAC(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline
SMILESC[C@@H]1c2occc2C[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C22H22N2O/c1-14-18-9-8-17-13-23-21(15-6-4-3-5-7-15)24-20(17)22(18,2)12-16-10-11-25-19(14)16/h3-7,10-11,13-14,18H,8-9,12H2,1-2H3/t14-,18-,22-/m0/s1
InChIKeyDZLGMHZYLSMFTR-SDYXESRWSA-N
MW330.43 g/mol
LogP4.92
Rot. Bonds1

About (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline

(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline (PubChem CID 140911448) has the molecular formula C22H22N2O and a molecular weight of 330.43 g/mol. Its IUPAC name is (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline.

Molecular Properties

Compound Name(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline
PubChem CID140911448
Molecular FormulaC22H22N2O
Molecular Weight330.43 g/mol
Exact Mass330.17
IUPAC Name(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline
SMILESC[C@@H]1c2occc2C[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12
InChIInChI=1S/C22H22N2O/c1-14-18-9-8-17-13-23-21(15-6-4-3-5-7-15)24-20(17)22(18,2)12-16-10-11-25-19(14)16/h3-7,10-11,13-14,18H,8-9,12H2,1-2H3/t14-,18-,22-/m0/s1
InChIKeyDZLGMHZYLSMFTR-SDYXESRWSA-N
XLogP4.92
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.43
LogP ≤ 54.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline?
The IUPAC name of (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline (CID 140911448) is (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline.
What is the SMILES notation for (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline?
The canonical SMILES for (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline is C[C@@H]1c2occc2C[C@]2(C)c3nc(-c4ccccc4)ncc3CC[C@@H]12.
What is the InChIKey of (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline?
The InChIKey is DZLGMHZYLSMFTR-SDYXESRWSA-N. The full InChI is InChI=1S/C22H22N2O/c1-14-18-9-8-17-13-23-21(15-6-4-3-5-7-15)24-20(17)22(18,2)12-16-10-11-25-19(14)16/h3-7,10-11,13-14,18H,8-9,12H2,1-2H3/t14-,18-,22-/m0/s1.
What are the key properties of (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline?
(6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline has a molecular weight of 330.43 g/mol, XLogP of 4.92, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aS,7S,11aS)-7,11a-dimethyl-2-phenyl-6,6a,7,11-tetrahydro-5H-[1]benzofuro[6,5-h]quinazoline is sourced from PubChem (CID 140911448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).