2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

C18H25ClN4 — CID 46239153

IUPAC2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESClc1ccc2ccn(CCN3CCCN4CCCCC4C3)c2n1
InChIInChI=1S/C18H25ClN4/c19-17-6-5-15-7-11-23(18(15)20-17)13-12-21-8-3-10-22-9-2-1-4-16(22)14-21/h5-7,11,16H,1-4,8-10,12-14H2
InChIKeyAWQHCBYVKMKDBQ-UHFFFAOYSA-N
MW332.88 g/mol
LogP3.25
Rot. Bonds3

About 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine

2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (PubChem CID 46239153) has the molecular formula C18H25ClN4 and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.

Molecular Properties

Compound Name2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
PubChem CID46239153
Molecular FormulaC18H25ClN4
Molecular Weight332.88 g/mol
Exact Mass332.18
IUPAC Name2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine
SMILESClc1ccc2ccn(CCN3CCCN4CCCCC4C3)c2n1
InChIInChI=1S/C18H25ClN4/c19-17-6-5-15-7-11-23(18(15)20-17)13-12-21-8-3-10-22-9-2-1-4-16(22)14-21/h5-7,11,16H,1-4,8-10,12-14H2
InChIKeyAWQHCBYVKMKDBQ-UHFFFAOYSA-N
XLogP3.25
TPSA24.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The IUPAC name of 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine (CID 46239153) is 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine.
What is the SMILES notation for 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The canonical SMILES for 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is Clc1ccc2ccn(CCN3CCCN4CCCCC4C3)c2n1.
What is the InChIKey of 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
The InChIKey is AWQHCBYVKMKDBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25ClN4/c19-17-6-5-15-7-11-23(18(15)20-17)13-12-21-8-3-10-22-9-2-1-4-16(22)14-21/h5-7,11,16H,1-4,8-10,12-14H2.
What are the key properties of 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine?
2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine has a molecular weight of 332.88 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(6-chloropyrrolo[2,3-b]pyridin-1-yl)ethyl]-3,4,5,7,8,9,10,10a-octahydro-1H-pyrido[1,2-a][1,4]diazepine is sourced from PubChem (CID 46239153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).