(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

C13H14F3N3O — CID 11580077

IUPAC(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESO=C1N[C@@H]2CCNCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)8-1-2-10-9(7-8)12(20)18-11-3-4-17-5-6-19(10)11/h1-2,7,11,17H,3-6H2,(H,18,20)/t11-/m0/s1
InChIKeyKWVDSASYNQJNNI-NSHDSACASA-N
MW285.27 g/mol
LogP1.57
Rot. Bonds

About (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one

(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (PubChem CID 11580077) has the molecular formula C13H14F3N3O and a molecular weight of 285.27 g/mol. Its IUPAC name is (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.

Molecular Properties

Compound Name(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
PubChem CID11580077
Molecular FormulaC13H14F3N3O
Molecular Weight285.27 g/mol
Exact Mass285.11
IUPAC Name(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one
SMILESO=C1N[C@@H]2CCNCCN2c2ccc(C(F)(F)F)cc21
InChIInChI=1S/C13H14F3N3O/c14-13(15,16)8-1-2-10-9(7-8)12(20)18-11-3-4-17-5-6-19(10)11/h1-2,7,11,17H,3-6H2,(H,18,20)/t11-/m0/s1
InChIKeyKWVDSASYNQJNNI-NSHDSACASA-N
XLogP1.57
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.27
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The IUPAC name of (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one (CID 11580077) is (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one.
What is the SMILES notation for (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The canonical SMILES for (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is O=C1N[C@@H]2CCNCCN2c2ccc(C(F)(F)F)cc21.
What is the InChIKey of (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
The InChIKey is KWVDSASYNQJNNI-NSHDSACASA-N. The full InChI is InChI=1S/C13H14F3N3O/c14-13(15,16)8-1-2-10-9(7-8)12(20)18-11-3-4-17-5-6-19(10)11/h1-2,7,11,17H,3-6H2,(H,18,20)/t11-/m0/s1.
What are the key properties of (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one?
(5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one has a molecular weight of 285.27 g/mol, XLogP of 1.57, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5aS)-9-(trifluoromethyl)-2,3,4,5,5a,6-hexahydro-1H-[1,4]diazepino[1,7-a]quinazolin-7-one is sourced from PubChem (CID 11580077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).