(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one

C17H20N2O2 — CID 140911459

IUPAC(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one
SMILESCC1(C)c2occc2C[C@]2(C)c3[nH]c(=O)ncc3CC[C@@H]12
InChIInChI=1S/C17H20N2O2/c1-16(2)12-5-4-11-9-18-15(20)19-13(11)17(12,3)8-10-6-7-21-14(10)16/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,19,20)/t12-,17-/m0/s1
InChIKeyVNRHIOZXTPFWHJ-SJCJKPOMSA-N
MW284.36 g/mol
LogP2.72
Rot. Bonds

About (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one

(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one (PubChem CID 140911459) has the molecular formula C17H20N2O2 and a molecular weight of 284.36 g/mol. Its IUPAC name is (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one.

Molecular Properties

Compound Name(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one
PubChem CID140911459
Molecular FormulaC17H20N2O2
Molecular Weight284.36 g/mol
Exact Mass284.15
IUPAC Name(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one
SMILESCC1(C)c2occc2C[C@]2(C)c3[nH]c(=O)ncc3CC[C@@H]12
InChIInChI=1S/C17H20N2O2/c1-16(2)12-5-4-11-9-18-15(20)19-13(11)17(12,3)8-10-6-7-21-14(10)16/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,19,20)/t12-,17-/m0/s1
InChIKeyVNRHIOZXTPFWHJ-SJCJKPOMSA-N
XLogP2.72
TPSA58.89 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 52.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one?
The IUPAC name of (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one (CID 140911459) is (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one.
What is the SMILES notation for (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one?
The canonical SMILES for (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one is CC1(C)c2occc2C[C@]2(C)c3[nH]c(=O)ncc3CC[C@@H]12.
What is the InChIKey of (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one?
The InChIKey is VNRHIOZXTPFWHJ-SJCJKPOMSA-N. The full InChI is InChI=1S/C17H20N2O2/c1-16(2)12-5-4-11-9-18-15(20)19-13(11)17(12,3)8-10-6-7-21-14(10)16/h6-7,9,12H,4-5,8H2,1-3H3,(H,18,19,20)/t12-,17-/m0/s1.
What are the key properties of (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one?
(6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one has a molecular weight of 284.36 g/mol, XLogP of 2.72, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,11aS)-7,7,11a-trimethyl-5,6,6a,11-tetrahydro-1H-[1]benzofuro[6,5-h]quinazolin-2-one is sourced from PubChem (CID 140911459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).