10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

C17H14ClN3 — CID 70977664

IUPAC10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESClc1cccc2c1-n1cccc1C(c1ccncc1)NC2
InChIInChI=1S/C17H14ClN3/c18-14-4-1-3-13-11-20-16(12-6-8-19-9-7-12)15-5-2-10-21(15)17(13)14/h1-10,16,20H,11H2
InChIKeyXEWRLCAYKBANEB-UHFFFAOYSA-N
MW295.77 g/mol
LogP3.72
Rot. Bonds1

About 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine

10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (PubChem CID 70977664) has the molecular formula C17H14ClN3 and a molecular weight of 295.77 g/mol. Its IUPAC name is 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.

Molecular Properties

Compound Name10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
PubChem CID70977664
Molecular FormulaC17H14ClN3
Molecular Weight295.77 g/mol
Exact Mass295.09
IUPAC Name10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine
SMILESClc1cccc2c1-n1cccc1C(c1ccncc1)NC2
InChIInChI=1S/C17H14ClN3/c18-14-4-1-3-13-11-20-16(12-6-8-19-9-7-12)15-5-2-10-21(15)17(13)14/h1-10,16,20H,11H2
InChIKeyXEWRLCAYKBANEB-UHFFFAOYSA-N
XLogP3.72
TPSA29.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.77
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The IUPAC name of 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine (CID 70977664) is 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine.
What is the SMILES notation for 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The canonical SMILES for 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is Clc1cccc2c1-n1cccc1C(c1ccncc1)NC2.
What is the InChIKey of 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
The InChIKey is XEWRLCAYKBANEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14ClN3/c18-14-4-1-3-13-11-20-16(12-6-8-19-9-7-12)15-5-2-10-21(15)17(13)14/h1-10,16,20H,11H2.
What are the key properties of 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine?
10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine has a molecular weight of 295.77 g/mol, XLogP of 3.72, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-chloro-4-pyridin-4-yl-5,6-dihydro-4H-pyrrolo[1,2-a][1,4]benzodiazepine is sourced from PubChem (CID 70977664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).