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

C14H19N3O — CID 58688229

IUPAC(5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cccc2c1C(=O)N[C@@]1(C)CCNCCN21
InChIInChI=1S/C14H19N3O/c1-10-4-3-5-11-12(10)13(18)16-14(2)6-7-15-8-9-17(11)14/h3-5,15H,6-9H2,1-2H3,(H,16,18)/t14-/m1/s1
InChIKeyJZGOBWYGJNXYHV-CQSZACIVSA-N
MW245.33 g/mol
LogP1.25
Rot. Bonds

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

(5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 58688229) has the molecular formula C14H19N3O and a molecular weight of 245.33 g/mol. Its IUPAC name is (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name(5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID58688229
Molecular FormulaC14H19N3O
Molecular Weight245.33 g/mol
Exact Mass245.15
IUPAC Name(5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESCc1cccc2c1C(=O)N[C@@]1(C)CCNCCN21
InChIInChI=1S/C14H19N3O/c1-10-4-3-5-11-12(10)13(18)16-14(2)6-7-15-8-9-17(11)14/h3-5,15H,6-9H2,1-2H3,(H,16,18)/t14-/m1/s1
InChIKeyJZGOBWYGJNXYHV-CQSZACIVSA-N
XLogP1.25
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.33
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 58688229) is (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one is Cc1cccc2c1C(=O)N[C@@]1(C)CCNCCN21.
What is the InChIKey of (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is JZGOBWYGJNXYHV-CQSZACIVSA-N. The full InChI is InChI=1S/C14H19N3O/c1-10-4-3-5-11-12(10)13(18)16-14(2)6-7-15-8-9-17(11)14/h3-5,15H,6-9H2,1-2H3,(H,16,18)/t14-/m1/s1.
What are the key properties of (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one?
(5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 245.33 g/mol, XLogP of 1.25, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aR)-5a,8-dimethyl-1,2,3,4,5,6-hexahydro-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 58688229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).