9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine

C8H10ClN3 — CID 84659365

IUPAC9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine
SMILESClc1cncc2c1NCCCN2
InChIInChI=1S/C8H10ClN3/c9-6-4-10-5-7-8(6)12-3-1-2-11-7/h4-5,11-12H,1-3H2
InChIKeyRKSYLLLYPIJANB-UHFFFAOYSA-N
MW183.64 g/mol
LogP1.96
Rot. Bonds

About 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine

9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine (PubChem CID 84659365) has the molecular formula C8H10ClN3 and a molecular weight of 183.64 g/mol. Its IUPAC name is 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine.

Molecular Properties

Compound Name9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine
PubChem CID84659365
Molecular FormulaC8H10ClN3
Molecular Weight183.64 g/mol
Exact Mass183.06
IUPAC Name9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine
SMILESClc1cncc2c1NCCCN2
InChIInChI=1S/C8H10ClN3/c9-6-4-10-5-7-8(6)12-3-1-2-11-7/h4-5,11-12H,1-3H2
InChIKeyRKSYLLLYPIJANB-UHFFFAOYSA-N
XLogP1.96
TPSA36.95 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

7,8-dichloro-2,3,4,5-tetrahydro-1H-1,5-benzodiazepine
CID 79014766
7-chloro-2,3,4,5-tetrahydro-1H-pyrido[2,3-b][1,4]diazepine
CID 145087238
3,5-dichloro-N-piperidin-4-ylpyridin-4-amine
CID 134359724
8-methyl-1,2,3,4-tetrahydro-1,6-naphthyridine
CID 174192369
2,6,9,13,16-pentazabicyclo[12.3.1]octadeca-1(18),14,16-triene
CID 86069022
ethane;4-methyl-2,3-dihydro-1H-pyrrolo[2,3-c]pyridine
CID 167523346
3-chloro-N-(1,2,3,4-tetrahydroquinolin-7-yl)pyridine-4-carboxamide
CID 66482233
8-bromo-3,4-dihydro-2H-pyrido[4,3-b][1,4]thiazine
CID 171099895
9-chloro-1-oxo-3,5-dihydro-2H-pyrido[4,3-b][1,4]thiazepin-4-one
CID 130520575
9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b]azepine
CID 130067167
1,2,3,4-tetrahydropyrido[3,4-b][1,4]thiazepine
CID 83815940
1,2,3,4,5,6-hexahydro-1,6-benzodiazocine
CID 2771763

Frequently Asked Questions

What is the IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine?
The IUPAC name of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine (CID 84659365) is 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine.
What is the SMILES notation for 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine?
The canonical SMILES for 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine is Clc1cncc2c1NCCCN2.
What is the InChIKey of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine?
The InChIKey is RKSYLLLYPIJANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10ClN3/c9-6-4-10-5-7-8(6)12-3-1-2-11-7/h4-5,11-12H,1-3H2.
What are the key properties of 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine?
9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine has a molecular weight of 183.64 g/mol, XLogP of 1.96, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-2,3,4,5-tetrahydro-1H-pyrido[3,4-b][1,4]diazepine is sourced from PubChem (CID 84659365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).