(5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

C13H16ClN3O — CID 11630354

IUPAC(5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cc(Cl)cc2c1C(=O)N[C@H]1CCNCCN21
InChIInChI=1S/C13H16ClN3O/c1-8-6-9(14)7-10-12(8)13(18)16-11-2-3-15-4-5-17(10)11/h6-7,11,15H,2-5H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyKKNPAWRXWWAWHG-LLVKDONJSA-N
MW265.74 g/mol
LogP1.52
Rot. Bonds

About (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

(5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 11630354) has the molecular formula C13H16ClN3O and a molecular weight of 265.74 g/mol. Its IUPAC name is (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name(5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID11630354
Molecular FormulaC13H16ClN3O
Molecular Weight265.74 g/mol
Exact Mass265.10
IUPAC Name(5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cc(Cl)cc2c1C(=O)N[C@H]1CCNCCN21
InChIInChI=1S/C13H16ClN3O/c1-8-6-9(14)7-10-12(8)13(18)16-11-2-3-15-4-5-17(10)11/h6-7,11,15H,2-5H2,1H3,(H,16,18)/t11-/m1/s1
InChIKeyKKNPAWRXWWAWHG-LLVKDONJSA-N
XLogP1.52
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 11630354) is (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is Cc1cc(Cl)cc2c1C(=O)N[C@H]1CCNCCN21.
What is the InChIKey of (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is KKNPAWRXWWAWHG-LLVKDONJSA-N. The full InChI is InChI=1S/C13H16ClN3O/c1-8-6-9(14)7-10-12(8)13(18)16-11-2-3-15-4-5-17(10)11/h6-7,11,15H,2-5H2,1H3,(H,16,18)/t11-/m1/s1.
What are the key properties of (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
(5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 265.74 g/mol, XLogP of 1.52, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-10-chloro-8-methyl-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 11630354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).