(11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one

C18H18N2O — CID 71134582

IUPAC(11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one
SMILESCCC/C(C)=C1\c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C18H18N2O/c1-3-7-12(2)16-13-8-4-5-9-14(13)18(21)20-15-10-6-11-19-17(15)16/h4-6,8-11H,3,7H2,1-2H3,(H,20,21)/b16-12+
InChIKeyOCURSTGRPUYHOQ-FOWTUZBSSA-N
MW278.35 g/mol
LogP4.27
Rot. Bonds2

About (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one

(11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one (PubChem CID 71134582) has the molecular formula C18H18N2O and a molecular weight of 278.35 g/mol. Its IUPAC name is (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one.

Molecular Properties

Compound Name(11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one
PubChem CID71134582
Molecular FormulaC18H18N2O
Molecular Weight278.35 g/mol
Exact Mass278.14
IUPAC Name(11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one
SMILESCCC/C(C)=C1\c2ccccc2C(=O)Nc2cccnc21
InChIInChI=1S/C18H18N2O/c1-3-7-12(2)16-13-8-4-5-9-14(13)18(21)20-15-10-6-11-19-17(15)16/h4-6,8-11H,3,7H2,1-2H3,(H,20,21)/b16-12+
InChIKeyOCURSTGRPUYHOQ-FOWTUZBSSA-N
XLogP4.27
TPSA41.99 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.35
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one?
The IUPAC name of (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one (CID 71134582) is (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one.
What is the SMILES notation for (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one?
The canonical SMILES for (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one is CCC/C(C)=C1\c2ccccc2C(=O)Nc2cccnc21.
What is the InChIKey of (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one?
The InChIKey is OCURSTGRPUYHOQ-FOWTUZBSSA-N. The full InChI is InChI=1S/C18H18N2O/c1-3-7-12(2)16-13-8-4-5-9-14(13)18(21)20-15-10-6-11-19-17(15)16/h4-6,8-11H,3,7H2,1-2H3,(H,20,21)/b16-12+.
What are the key properties of (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one?
(11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one has a molecular weight of 278.35 g/mol, XLogP of 4.27, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (11E)-11-pentan-2-ylidene-5H-pyrido[3,2-c][2]benzazepin-6-one is sourced from PubChem (CID 71134582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).