(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one

C13H14Cl2N2O — CID 10968067

IUPAC(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one
SMILESC[C@H]1[C@H](Cl)CCN2C(=O)Nc3ccc(Cl)cc3[C@H]12
InChIInChI=1S/C13H14Cl2N2O/c1-7-10(15)4-5-17-12(7)9-6-8(14)2-3-11(9)16-13(17)18/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18)/t7-,10+,12-/m0/s1
InChIKeyXACIEKHSDLLSIH-KOLSJAJHSA-N
MW285.17 g/mol
LogP3.88
Rot. Bonds

About (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one

(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one (PubChem CID 10968067) has the molecular formula C13H14Cl2N2O and a molecular weight of 285.17 g/mol. Its IUPAC name is (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one.

Molecular Properties

Compound Name(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one
PubChem CID10968067
Molecular FormulaC13H14Cl2N2O
Molecular Weight285.17 g/mol
Exact Mass284.05
IUPAC Name(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one
SMILESC[C@H]1[C@H](Cl)CCN2C(=O)Nc3ccc(Cl)cc3[C@H]12
InChIInChI=1S/C13H14Cl2N2O/c1-7-10(15)4-5-17-12(7)9-6-8(14)2-3-11(9)16-13(17)18/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18)/t7-,10+,12-/m0/s1
InChIKeyXACIEKHSDLLSIH-KOLSJAJHSA-N
XLogP3.88
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.17
LogP ≤ 53.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one?
The IUPAC name of (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one (CID 10968067) is (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one.
What is the SMILES notation for (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one?
The canonical SMILES for (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one is C[C@H]1[C@H](Cl)CCN2C(=O)Nc3ccc(Cl)cc3[C@H]12.
What is the InChIKey of (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one?
The InChIKey is XACIEKHSDLLSIH-KOLSJAJHSA-N. The full InChI is InChI=1S/C13H14Cl2N2O/c1-7-10(15)4-5-17-12(7)9-6-8(14)2-3-11(9)16-13(17)18/h2-3,6-7,10,12H,4-5H2,1H3,(H,16,18)/t7-,10+,12-/m0/s1.
What are the key properties of (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one?
(10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one has a molecular weight of 285.17 g/mol, XLogP of 3.88, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,11R,11aS)-2,10-dichloro-11-methyl-5,8,9,10,11,11a-hexahydropyrido[1,2-c]quinazolin-6-one is sourced from PubChem (CID 10968067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).