8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one

C18H27N3O — CID 137127233

IUPAC8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
SMILESC=C1N/C(=N\CC)C(CC)Cc2c1cc(C)c(=O)n2C(C)C
InChIInChI=1S/C18H27N3O/c1-7-14-10-16-15(13(6)20-17(14)19-8-2)9-12(5)18(22)21(16)11(3)4/h9,11,14H,6-8,10H2,1-5H3,(H,19,20)
InChIKeyXZNVFUDMBYJTHC-UHFFFAOYSA-N
MW301.43 g/mol
LogP3.30
Rot. Bonds3

About 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one

8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one (PubChem CID 137127233) has the molecular formula C18H27N3O and a molecular weight of 301.43 g/mol. Its IUPAC name is 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one.

Molecular Properties

Compound Name8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
PubChem CID137127233
Molecular FormulaC18H27N3O
Molecular Weight301.43 g/mol
Exact Mass301.22
IUPAC Name8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one
SMILESC=C1N/C(=N\CC)C(CC)Cc2c1cc(C)c(=O)n2C(C)C
InChIInChI=1S/C18H27N3O/c1-7-14-10-16-15(13(6)20-17(14)19-8-2)9-12(5)18(22)21(16)11(3)4/h9,11,14H,6-8,10H2,1-5H3,(H,19,20)
InChIKeyXZNVFUDMBYJTHC-UHFFFAOYSA-N
XLogP3.30
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.43
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-(4-Fluoro-7-methylcyclohepta-2,4-dien-1-yl)-7-methyl-2-pentyl-8,9-dihydrocycloocta[d]pyrimidin-4-one
CID 123241964
7-Amino-3-bromo-1-cyclopentyl-8-ethyl-5-methylidene-8,9-dihydropyrido[3,2-c]azepin-2-one
CID 123988145
(E)-3-cyclopenta-1,3-dien-1-yl-N-[(E,4E)-4-[6-[ethyl(propyl)amino]-3,4-dimethyl-3H-pyridin-2-ylidene]but-2-en-2-yl]prop-2-enamide
CID 126660188
2-(cyclohexa-2,4-dien-1-ylmethyl)-7-[(3Z,5Z)-2-methylocta-3,5-dienyl]-5,6,8,9-tetrahydro-3H-pyrimido[4,5-d]azepin-4-one
CID 145481609
(Z)-N,N,2-trimethyl-4-[(5E,7Z)-2-methyl-9-methylidene-1,4-dihydro-1,3-diazonin-6-yl]pent-2-enamide
CID 155056258
[4-[(1E,3Z)-1-(2-methylimino-4-propa-1,2-dienyl-1,3-dihydroazepin-7-yl)penta-1,3-dien-2-yl]cyclohexa-1,5-dien-1-yl]-pyrrolidin-1-ylmethanone
CID 176539643
6-{1-[(2E)-3,7-dimethyl-2,6-octadien-1-yl]-4-piperidinyl}-2-methyl-4-pyrimidinol
CID 136102722
4-[1-(3,7-dimethylocta-2,6-dienyl)piperidin-4-yl]-2-methyl-1H-pyrimidin-6-one
CID 136217851
1-ethyl-3-{[4-(6-hydroxy-2-methyl-4-pyrimidinyl)-1-piperidinyl]carbonyl}-6-methyl-2(1H)-pyridinone
CID 136227370
(E)-3-[(C-butan-2-yl-N-cyclohexylcarbonimidoyl)amino]-N-ethyl-2-methyl-N-prop-1-en-2-ylhept-2-enamide
CID 143232012
2-(cyclohepta-1,3,6-trien-1-ylmethyl)-4-[2-[ethyl(methyl)amino]ethyl]-5-methyl-1H-pyrimidin-6-one
CID 145481639

Frequently Asked Questions

What is the IUPAC name of 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one?
The IUPAC name of 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one (CID 137127233) is 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one.
What is the SMILES notation for 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one?
The canonical SMILES for 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one is C=C1N/C(=N\CC)C(CC)Cc2c1cc(C)c(=O)n2C(C)C.
What is the InChIKey of 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one?
The InChIKey is XZNVFUDMBYJTHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O/c1-7-14-10-16-15(13(6)20-17(14)19-8-2)9-12(5)18(22)21(16)11(3)4/h9,11,14H,6-8,10H2,1-5H3,(H,19,20).
What are the key properties of 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one?
8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one has a molecular weight of 301.43 g/mol, XLogP of 3.30, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethyl-7-ethylimino-3-methyl-5-methylidene-1-propan-2-yl-8,9-dihydropyrido[3,2-c]azepin-2-one is sourced from PubChem (CID 137127233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).