(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one

C26H29N3O — CID 90225411

IUPAC(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CCC=C(c4cc(C)ccc4C)CC3)cnc2N1
InChIInChI=1S/C26H29N3O/c1-18-6-7-19(2)24(15-18)22-5-4-13-29(14-12-22)25(30)11-9-21-16-23-10-8-20(3)28-26(23)27-17-21/h5-7,9,11,15-17H,3-4,8,10,12-14H2,1-2H3,(H,27,28)/b11-9+
InChIKeyCZMLPYFLFBDMRE-PKNBQFBNSA-N
MW399.54 g/mol
LogP5.29
Rot. Bonds3

About (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one

(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one (PubChem CID 90225411) has the molecular formula C26H29N3O and a molecular weight of 399.54 g/mol. Its IUPAC name is (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
PubChem CID90225411
Molecular FormulaC26H29N3O
Molecular Weight399.54 g/mol
Exact Mass399.23
IUPAC Name(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one
SMILESC=C1CCc2cc(/C=C/C(=O)N3CCC=C(c4cc(C)ccc4C)CC3)cnc2N1
InChIInChI=1S/C26H29N3O/c1-18-6-7-19(2)24(15-18)22-5-4-13-29(14-12-22)25(30)11-9-21-16-23-10-8-20(3)28-26(23)27-17-21/h5-7,9,11,15-17H,3-4,8,10,12-14H2,1-2H3,(H,27,28)/b11-9+
InChIKeyCZMLPYFLFBDMRE-PKNBQFBNSA-N
XLogP5.29
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.54
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one (CID 90225411) is (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one is C=C1CCc2cc(/C=C/C(=O)N3CCC=C(c4cc(C)ccc4C)CC3)cnc2N1.
What is the InChIKey of (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
The InChIKey is CZMLPYFLFBDMRE-PKNBQFBNSA-N. The full InChI is InChI=1S/C26H29N3O/c1-18-6-7-19(2)24(15-18)22-5-4-13-29(14-12-22)25(30)11-9-21-16-23-10-8-20(3)28-26(23)27-17-21/h5-7,9,11,15-17H,3-4,8,10,12-14H2,1-2H3,(H,27,28)/b11-9+.
What are the key properties of (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one?
(E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one has a molecular weight of 399.54 g/mol, XLogP of 5.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2,5-dimethylphenyl)-2,3,6,7-tetrahydroazepin-1-yl]-3-(7-methylidene-6,8-dihydro-5H-1,8-naphthyridin-3-yl)prop-2-en-1-one is sourced from PubChem (CID 90225411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).