9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

C22H21ClN2O — CID 75445679

IUPAC9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1cccc2c1OCCCC2NCc1cccc(-c2cccnc2)c1
InChIInChI=1S/C22H21ClN2O/c23-20-9-2-8-19-21(10-4-12-26-22(19)20)25-14-16-5-1-6-17(13-16)18-7-3-11-24-15-18/h1-3,5-9,11,13,15,21,25H,4,10,12,14H2
InChIKeyHBNJMVPNMGHBME-UHFFFAOYSA-N
MW364.88 g/mol
LogP5.41
Rot. Bonds4

About 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine

9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (PubChem CID 75445679) has the molecular formula C22H21ClN2O and a molecular weight of 364.88 g/mol. Its IUPAC name is 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.

Molecular Properties

Compound Name9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
PubChem CID75445679
Molecular FormulaC22H21ClN2O
Molecular Weight364.88 g/mol
Exact Mass364.13
IUPAC Name9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine
SMILESClc1cccc2c1OCCCC2NCc1cccc(-c2cccnc2)c1
InChIInChI=1S/C22H21ClN2O/c23-20-9-2-8-19-21(10-4-12-26-22(19)20)25-14-16-5-1-6-17(13-16)18-7-3-11-24-15-18/h1-3,5-9,11,13,15,21,25H,4,10,12,14H2
InChIKeyHBNJMVPNMGHBME-UHFFFAOYSA-N
XLogP5.41
TPSA34.15 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.88
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The IUPAC name of 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine (CID 75445679) is 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine.
What is the SMILES notation for 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The canonical SMILES for 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is Clc1cccc2c1OCCCC2NCc1cccc(-c2cccnc2)c1.
What is the InChIKey of 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
The InChIKey is HBNJMVPNMGHBME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClN2O/c23-20-9-2-8-19-21(10-4-12-26-22(19)20)25-14-16-5-1-6-17(13-16)18-7-3-11-24-15-18/h1-3,5-9,11,13,15,21,25H,4,10,12,14H2.
What are the key properties of 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine?
9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine has a molecular weight of 364.88 g/mol, XLogP of 5.41, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 9-chloro-N-[(3-pyridin-3-ylphenyl)methyl]-2,3,4,5-tetrahydro-1-benzoxepin-5-amine is sourced from PubChem (CID 75445679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).