10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one

C11H14F3N3O — CID 82623910

IUPAC10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
SMILESNCc1c(C(F)(F)F)cc(=O)n2c1NCCCC2
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)8-5-9(18)17-4-2-1-3-16-10(17)7(8)6-15/h5,16H,1-4,6,15H2
InChIKeyPTTQSVAGHHYZQY-UHFFFAOYSA-N
MW261.25 g/mol
LogP1.53
Rot. Bonds1

About 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one

10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one (PubChem CID 82623910) has the molecular formula C11H14F3N3O and a molecular weight of 261.25 g/mol. Its IUPAC name is 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one.

Molecular Properties

Compound Name10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
PubChem CID82623910
Molecular FormulaC11H14F3N3O
Molecular Weight261.25 g/mol
Exact Mass261.11
IUPAC Name10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one
SMILESNCc1c(C(F)(F)F)cc(=O)n2c1NCCCC2
InChIInChI=1S/C11H14F3N3O/c12-11(13,14)8-5-9(18)17-4-2-1-3-16-10(17)7(8)6-15/h5,16H,1-4,6,15H2
InChIKeyPTTQSVAGHHYZQY-UHFFFAOYSA-N
XLogP1.53
TPSA60.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.25
LogP ≤ 51.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The IUPAC name of 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one (CID 82623910) is 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one.
What is the SMILES notation for 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The canonical SMILES for 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one is NCc1c(C(F)(F)F)cc(=O)n2c1NCCCC2.
What is the InChIKey of 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
The InChIKey is PTTQSVAGHHYZQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14F3N3O/c12-11(13,14)8-5-9(18)17-4-2-1-3-16-10(17)7(8)6-15/h5,16H,1-4,6,15H2.
What are the key properties of 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one?
10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one has a molecular weight of 261.25 g/mol, XLogP of 1.53, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(aminomethyl)-9-(trifluoromethyl)-2,3,4,5-tetrahydro-1H-pyrido[1,2-a][1,3]diazepin-7-one is sourced from PubChem (CID 82623910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).