2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one

C13H14N2O — CID 158449549

IUPAC2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESO=C1C2=C(CCCC2)N=CC2C=CC=CN12
InChIInChI=1S/C13H14N2O/c16-13-11-6-1-2-7-12(11)14-9-10-5-3-4-8-15(10)13/h3-5,8-10H,1-2,6-7H2
InChIKeyHDUTVFAGERXCFI-UHFFFAOYSA-N
MW214.27 g/mol
LogP2.18
Rot. Bonds

About 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one

2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one (PubChem CID 158449549) has the molecular formula C13H14N2O and a molecular weight of 214.27 g/mol. Its IUPAC name is 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one.

Molecular Properties

Compound Name2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one
PubChem CID158449549
Molecular FormulaC13H14N2O
Molecular Weight214.27 g/mol
Exact Mass214.11
IUPAC Name2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one
SMILESO=C1C2=C(CCCC2)N=CC2C=CC=CN12
InChIInChI=1S/C13H14N2O/c16-13-11-6-1-2-7-12(11)14-9-10-5-3-4-8-15(10)13/h3-5,8-10H,1-2,6-7H2
InChIKeyHDUTVFAGERXCFI-UHFFFAOYSA-N
XLogP2.18
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.27
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The IUPAC name of 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one (CID 158449549) is 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one.
What is the SMILES notation for 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The canonical SMILES for 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one is O=C1C2=C(CCCC2)N=CC2C=CC=CN12.
What is the InChIKey of 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
The InChIKey is HDUTVFAGERXCFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O/c16-13-11-6-1-2-7-12(11)14-9-10-5-3-4-8-15(10)13/h3-5,8-10H,1-2,6-7H2.
What are the key properties of 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one?
2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one has a molecular weight of 214.27 g/mol, XLogP of 2.18, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4,6a-tetrahydro-1H-pyrido[2,1-c][1,4]benzodiazepin-12-one is sourced from PubChem (CID 158449549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).