2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide

C20H17Cl2N5O — CID 118125012

IUPAC2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
SMILESO=C(Nc1cnccn1)N1CCCCc2ccc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C20H17Cl2N5O/c21-15-6-4-14(11-16(15)22)17-7-5-13-3-1-2-10-27(19(13)25-17)20(28)26-18-12-23-8-9-24-18/h4-9,11-12H,1-3,10H2,(H,24,26,28)
InChIKeyPFYLOBOSFQZPCU-UHFFFAOYSA-N
MW414.30 g/mol
LogP5.22
Rot. Bonds2

About 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide

2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide (PubChem CID 118125012) has the molecular formula C20H17Cl2N5O and a molecular weight of 414.30 g/mol. Its IUPAC name is 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
PubChem CID118125012
Molecular FormulaC20H17Cl2N5O
Molecular Weight414.30 g/mol
Exact Mass413.08
IUPAC Name2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide
SMILESO=C(Nc1cnccn1)N1CCCCc2ccc(-c3ccc(Cl)c(Cl)c3)nc21
InChIInChI=1S/C20H17Cl2N5O/c21-15-6-4-14(11-16(15)22)17-7-5-13-3-1-2-10-27(19(13)25-17)20(28)26-18-12-23-8-9-24-18/h4-9,11-12H,1-3,10H2,(H,24,26,28)
InChIKeyPFYLOBOSFQZPCU-UHFFFAOYSA-N
XLogP5.22
TPSA71.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.30
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
The IUPAC name of 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide (CID 118125012) is 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide.
What is the SMILES notation for 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
The canonical SMILES for 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide is O=C(Nc1cnccn1)N1CCCCc2ccc(-c3ccc(Cl)c(Cl)c3)nc21.
What is the InChIKey of 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
The InChIKey is PFYLOBOSFQZPCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17Cl2N5O/c21-15-6-4-14(11-16(15)22)17-7-5-13-3-1-2-10-27(19(13)25-17)20(28)26-18-12-23-8-9-24-18/h4-9,11-12H,1-3,10H2,(H,24,26,28).
What are the key properties of 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide?
2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide has a molecular weight of 414.30 g/mol, XLogP of 5.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenyl)-N-pyrazin-2-yl-5,6,7,8-tetrahydropyrido[2,3-b]azepine-9-carboxamide is sourced from PubChem (CID 118125012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).