(5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one

C13H19NO — CID 21050605

IUPAC(5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one
SMILESCC/C=C1/C(C)=C(C)NC(=O)C(C)=C1C
InChIInChI=1S/C13H19NO/c1-6-7-12-8(2)9(3)13(15)14-11(5)10(12)4/h7H,6H2,1-5H3,(H,14,15)/b12-7+
InChIKeyNTVSQBBQEAMGTE-KPKJPENVSA-N
MW205.30 g/mol
LogP3.08
Rot. Bonds1

About (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one

(5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one (PubChem CID 21050605) has the molecular formula C13H19NO and a molecular weight of 205.30 g/mol. Its IUPAC name is (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one.

Molecular Properties

Compound Name(5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one
PubChem CID21050605
Molecular FormulaC13H19NO
Molecular Weight205.30 g/mol
Exact Mass205.15
IUPAC Name(5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one
SMILESCC/C=C1/C(C)=C(C)NC(=O)C(C)=C1C
InChIInChI=1S/C13H19NO/c1-6-7-12-8(2)9(3)13(15)14-11(5)10(12)4/h7H,6H2,1-5H3,(H,14,15)/b12-7+
InChIKeyNTVSQBBQEAMGTE-KPKJPENVSA-N
XLogP3.08
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.30
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one?
The IUPAC name of (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one (CID 21050605) is (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one.
What is the SMILES notation for (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one?
The canonical SMILES for (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one is CC/C=C1/C(C)=C(C)NC(=O)C(C)=C1C.
What is the InChIKey of (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one?
The InChIKey is NTVSQBBQEAMGTE-KPKJPENVSA-N. The full InChI is InChI=1S/C13H19NO/c1-6-7-12-8(2)9(3)13(15)14-11(5)10(12)4/h7H,6H2,1-5H3,(H,14,15)/b12-7+.
What are the key properties of (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one?
(5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one has a molecular weight of 205.30 g/mol, XLogP of 3.08, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-3,4,6,7-tetramethyl-5-propylidene-1H-azepin-2-one is sourced from PubChem (CID 21050605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).