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

C14H15N3O — CID 6042878

IUPAC(2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2cccnc2)N=C2CCCCCN12
InChIInChI=1S/C14H15N3O/c18-14-12(9-11-5-4-7-15-10-11)16-13-6-2-1-3-8-17(13)14/h4-5,7,9-10H,1-3,6,8H2/b12-9-
InChIKeyCLQBORRXFVAWIQ-XFXZXTDPSA-N
MW241.29 g/mol
LogP2.24
Rot. Bonds1

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

(2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (PubChem CID 6042878) has the molecular formula C14H15N3O and a molecular weight of 241.29 g/mol. Its IUPAC name is (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.

Molecular Properties

Compound Name(2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
PubChem CID6042878
Molecular FormulaC14H15N3O
Molecular Weight241.29 g/mol
Exact Mass241.12
IUPAC Name(2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one
SMILESO=C1/C(=C/c2cccnc2)N=C2CCCCCN12
InChIInChI=1S/C14H15N3O/c18-14-12(9-11-5-4-7-15-10-11)16-13-6-2-1-3-8-17(13)14/h4-5,7,9-10H,1-3,6,8H2/b12-9-
InChIKeyCLQBORRXFVAWIQ-XFXZXTDPSA-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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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The IUPAC name of (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one (CID 6042878) is (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one.
What is the SMILES notation for (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The canonical SMILES for (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is O=C1/C(=C/c2cccnc2)N=C2CCCCCN12.
What is the InChIKey of (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
The InChIKey is CLQBORRXFVAWIQ-XFXZXTDPSA-N. The full InChI is InChI=1S/C14H15N3O/c18-14-12(9-11-5-4-7-15-10-11)16-13-6-2-1-3-8-17(13)14/h4-5,7,9-10H,1-3,6,8H2/b12-9-.
What are the key properties of (2Z)-2-(pyridin-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one?
(2Z)-2-(pyridin-3-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-3-ylmethylidene)-6,7,8,9-tetrahydro-5H-imidazo[1,2-a]azepin-3-one is sourced from PubChem (CID 6042878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).