6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide

C19H13ClN4O — CID 2307953

IUPAC6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(Cl)nc1
InChIInChI=1S/C19H13ClN4O/c20-16-9-8-13(11-21-16)19(25)23-18-15-6-2-1-5-14(15)12-24-10-4-3-7-17(24)22-18/h1-11H,12H2/b23-18-
InChIKeyMPYDDPGIBMWFPL-NKFKGCMQSA-N
MW348.79 g/mol
LogP3.62
Rot. Bonds1

About 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide

6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide (PubChem CID 2307953) has the molecular formula C19H13ClN4O and a molecular weight of 348.79 g/mol. Its IUPAC name is 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide.

Molecular Properties

Compound Name6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
PubChem CID2307953
Molecular FormulaC19H13ClN4O
Molecular Weight348.79 g/mol
Exact Mass348.08
IUPAC Name6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide
SMILESO=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(Cl)nc1
InChIInChI=1S/C19H13ClN4O/c20-16-9-8-13(11-21-16)19(25)23-18-15-6-2-1-5-14(15)12-24-10-4-3-7-17(24)22-18/h1-11H,12H2/b23-18-
InChIKeyMPYDDPGIBMWFPL-NKFKGCMQSA-N
XLogP3.62
TPSA57.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide?
The IUPAC name of 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide (CID 2307953) is 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide.
What is the SMILES notation for 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide?
The canonical SMILES for 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide is O=C(/N=C1\N=C2C=CC=CN2Cc2ccccc21)c1ccc(Cl)nc1.
What is the InChIKey of 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide?
The InChIKey is MPYDDPGIBMWFPL-NKFKGCMQSA-N. The full InChI is InChI=1S/C19H13ClN4O/c20-16-9-8-13(11-21-16)19(25)23-18-15-6-2-1-5-14(15)12-24-10-4-3-7-17(24)22-18/h1-11H,12H2/b23-18-.
What are the key properties of 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide?
6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide has a molecular weight of 348.79 g/mol, XLogP of 3.62, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-(11H-pyrido[1,2-b][2,4]benzodiazepin-6-ylidene)pyridine-3-carboxamide is sourced from PubChem (CID 2307953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).