(5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

C12H13Cl2N3O — CID 11687833

IUPAC(5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESO=C1N[C@@H]2CCNCCN2c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H13Cl2N3O/c13-7-1-2-8(14)11-10(7)12(18)16-9-3-4-15-5-6-17(9)11/h1-2,9,15H,3-6H2,(H,16,18)/t9-/m0/s1
InChIKeyUOEBSQQCIARISW-VIFPVBQESA-N
MW286.16 g/mol
LogP1.86
Rot. Bonds

About (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

(5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 11687833) has the molecular formula C12H13Cl2N3O and a molecular weight of 286.16 g/mol. Its IUPAC name is (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name(5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID11687833
Molecular FormulaC12H13Cl2N3O
Molecular Weight286.16 g/mol
Exact Mass285.04
IUPAC Name(5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESO=C1N[C@@H]2CCNCCN2c2c(Cl)ccc(Cl)c21
InChIInChI=1S/C12H13Cl2N3O/c13-7-1-2-8(14)11-10(7)12(18)16-9-3-4-15-5-6-17(9)11/h1-2,9,15H,3-6H2,(H,16,18)/t9-/m0/s1
InChIKeyUOEBSQQCIARISW-VIFPVBQESA-N
XLogP1.86
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 11687833) is (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is O=C1N[C@@H]2CCNCCN2c2c(Cl)ccc(Cl)c21.
What is the InChIKey of (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is UOEBSQQCIARISW-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13Cl2N3O/c13-7-1-2-8(14)11-10(7)12(18)16-9-3-4-15-5-6-17(9)11/h1-2,9,15H,3-6H2,(H,16,18)/t9-/m0/s1.
What are the key properties of (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
(5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 286.16 g/mol, XLogP of 1.86, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-8,11-dichloro-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 11687833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).