(2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

C14H15N3O — CID 6102878

IUPAC(2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2ccncc2)N=C2CCCCCN12
InChIInChI=1S/C14H15N3O/c18-14-12(10-11-5-7-15-8-6-11)16-13-4-2-1-3-9-17(13)14/h5-8,10H,1-4,9H2/b12-10-
InChIKeyUJAVTMVZIUHYJF-BENRWUELSA-N
MW241.29 g/mol
LogP2.24
Rot. Bonds1

About (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one

(2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 6102878) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID6102878
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2ccncc2)N=C2CCCCCN12
InChIInChI=1S/C14H15N3O/c18-14-12(10-11-5-7-15-8-6-11)16-13-4-2-1-3-9-17(13)14/h5-8,10H,1-4,9H2/b12-10-
InChIKeyUJAVTMVZIUHYJF-BENRWUELSA-N
XLogP2.24
TPSA45.56 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.29
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Amrinone
CID 3698
1-benzyl-2-(methylthio)-4-(3-pyridylmethylidene)-4,5-dihydro-1H-imidazol-5-one
CID 6364736
(5Z)-2-(methylthio)-3-phenyl-5-(pyridin-3-ylmethylene)-3,5-dihydro-4H-imidazol-4-one
CID 12005049
3-Methyl-2-(3-phenylpropyl)-6-(4-pyridinyl)-4(3H)-pyrimidinone
CID 9817982
6-methyl-2-(pyridin-4-yl)pyrimidin-4(3H)-one
CID 135472977
(2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
CID 6042878
3-Ethyl-2-(3-phenylpropyl)-6-pyridin-4-ylpyrimidin-4-one
CID 9858224
3-amino-6-methyl-5-pyridin-4-yl-1H-pyridin-2-one
CID 12799333
2-(3-Phenylpropyl)-3-propyl-6-pyridin-4-ylpyrimidin-4-one
CID 72725258
2-Methyl-6-(pyridin-4-yl)pyrimidin-4-ol
CID 135453289
2-(2-methylpropyl)-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135753920
2-butyl-4-pyridin-4-yl-1H-pyrimidin-6-one
CID 135753941

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 6102878) is (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C/c2ccncc2)N=C2CCCCCN12.
What is the InChIKey of (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is UJAVTMVZIUHYJF-BENRWUELSA-N. The full InChI is InChI=1S/C14H15N3O/c18-14-12(10-11-5-7-15-8-6-11)16-13-4-2-1-3-9-17(13)14/h5-8,10H,1-4,9H2/b12-10-.
What are the key properties of (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one has a molecular weight of 241.29 g/mol, XLogP of 2.24, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(pyridin-4-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 6102878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).