3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

C16H16N4O — CID 174444712

IUPAC3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESCN1c2ccccc2C(c2ccccn2)=NC(N)C1C=O
InChIInChI=1S/C16H16N4O/c1-20-13-8-3-2-6-11(13)15(12-7-4-5-9-18-12)19-16(17)14(20)10-21/h2-10,14,16H,17H2,1H3
InChIKeyAETQMKXKNALKDI-UHFFFAOYSA-N
MW280.33 g/mol
LogP1.22
Rot. Bonds2

About 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde

3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (PubChem CID 174444712) has the molecular formula C16H16N4O and a molecular weight of 280.33 g/mol. Its IUPAC name is 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.

Molecular Properties

Compound Name3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
PubChem CID174444712
Molecular FormulaC16H16N4O
Molecular Weight280.33 g/mol
Exact Mass280.13
IUPAC Name3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde
SMILESCN1c2ccccc2C(c2ccccn2)=NC(N)C1C=O
InChIInChI=1S/C16H16N4O/c1-20-13-8-3-2-6-11(13)15(12-7-4-5-9-18-12)19-16(17)14(20)10-21/h2-10,14,16H,17H2,1H3
InChIKeyAETQMKXKNALKDI-UHFFFAOYSA-N
XLogP1.22
TPSA71.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.33
LogP ≤ 51.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The IUPAC name of 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde (CID 174444712) is 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde.
What is the SMILES notation for 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The canonical SMILES for 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is CN1c2ccccc2C(c2ccccn2)=NC(N)C1C=O.
What is the InChIKey of 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
The InChIKey is AETQMKXKNALKDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O/c1-20-13-8-3-2-6-11(13)15(12-7-4-5-9-18-12)19-16(17)14(20)10-21/h2-10,14,16H,17H2,1H3.
What are the key properties of 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde?
3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde has a molecular weight of 280.33 g/mol, XLogP of 1.22, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-1-methyl-5-pyridin-2-yl-2,3-dihydro-1,4-benzodiazepine-2-carbaldehyde is sourced from PubChem (CID 174444712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).