8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C18H18ClN3O — CID 126774805

IUPAC8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1ccc2c(c1)OCCCC2NCc1cnn2ccccc12
InChIInChI=1S/C18H18ClN3O/c19-14-6-7-15-16(4-3-9-23-18(15)10-14)20-11-13-12-21-22-8-2-1-5-17(13)22/h1-2,5-8,10,12,16,20H,3-4,9,11H2
InChIKeyIDASYRDYZPVDAK-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.99
Rot. Bonds3

About 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 126774805) has the molecular formula C18H18ClN3O and a molecular weight of 327.81 g/mol. Its IUPAC name is 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID126774805
Molecular FormulaC18H18ClN3O
Molecular Weight327.81 g/mol
Exact Mass327.11
IUPAC Name8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1ccc2c(c1)OCCCC2NCc1cnn2ccccc12
InChIInChI=1S/C18H18ClN3O/c19-14-6-7-15-16(4-3-9-23-18(15)10-14)20-11-13-12-21-22-8-2-1-5-17(13)22/h1-2,5-8,10,12,16,20H,3-4,9,11H2
InChIKeyIDASYRDYZPVDAK-UHFFFAOYSA-N
XLogP3.99
TPSA38.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 126774805) is 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Clc1ccc2c(c1)OCCCC2NCc1cnn2ccccc12.
What is the InChIKey of 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is IDASYRDYZPVDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClN3O/c19-14-6-7-15-16(4-3-9-23-18(15)10-14)20-11-13-12-21-22-8-2-1-5-17(13)22/h1-2,5-8,10,12,16,20H,3-4,9,11H2.
What are the key properties of 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 327.81 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-N-(pyrazolo[1,5-a]pyridin-3-ylmethyl)-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 126774805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).