N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide

C25H23N5O2 — CID 123159211

IUPACN-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(C=CC(=O)N2CCC=C(c3ccccc3)CC2)cn1)c1cnccn1
InChIInChI=1S/C25H23N5O2/c31-24(30-15-4-7-21(12-16-30)20-5-2-1-3-6-20)11-9-19-8-10-23(28-17-19)29-25(32)22-18-26-13-14-27-22/h1-3,5-11,13-14,17-18H,4,12,15-16H2,(H,28,29,32)
InChIKeyMUPWCSHGBHQVDY-UHFFFAOYSA-N
MW425.49 g/mol
LogP3.84
Rot. Bonds5

About N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide

N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide (PubChem CID 123159211) has the molecular formula C25H23N5O2 and a molecular weight of 425.49 g/mol. Its IUPAC name is N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide.

Molecular Properties

Compound NameN-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
PubChem CID123159211
Molecular FormulaC25H23N5O2
Molecular Weight425.49 g/mol
Exact Mass425.19
IUPAC NameN-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide
SMILESO=C(Nc1ccc(C=CC(=O)N2CCC=C(c3ccccc3)CC2)cn1)c1cnccn1
InChIInChI=1S/C25H23N5O2/c31-24(30-15-4-7-21(12-16-30)20-5-2-1-3-6-20)11-9-19-8-10-23(28-17-19)29-25(32)22-18-26-13-14-27-22/h1-3,5-11,13-14,17-18H,4,12,15-16H2,(H,28,29,32)
InChIKeyMUPWCSHGBHQVDY-UHFFFAOYSA-N
XLogP3.84
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide?
The IUPAC name of N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide (CID 123159211) is N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide.
What is the SMILES notation for N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide?
The canonical SMILES for N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide is O=C(Nc1ccc(C=CC(=O)N2CCC=C(c3ccccc3)CC2)cn1)c1cnccn1.
What is the InChIKey of N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide?
The InChIKey is MUPWCSHGBHQVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23N5O2/c31-24(30-15-4-7-21(12-16-30)20-5-2-1-3-6-20)11-9-19-8-10-23(28-17-19)29-25(32)22-18-26-13-14-27-22/h1-3,5-11,13-14,17-18H,4,12,15-16H2,(H,28,29,32).
What are the key properties of N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide?
N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[3-oxo-3-(4-phenyl-2,3,6,7-tetrahydroazepin-1-yl)prop-1-enyl]-2-pyridinyl]pyrazine-2-carboxamide is sourced from PubChem (CID 123159211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).