(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one

C12H19NO — CID 163945176

IUPAC(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one
SMILESCCC1=NC(=O)[C@@H](C)C(C)(C)C=C1C
InChIInChI=1S/C12H19NO/c1-6-10-8(2)7-12(4,5)9(3)11(14)13-10/h7,9H,6H2,1-5H3/t9-/m1/s1
InChIKeyRULINTBZAHQDCU-SECBINFHSA-N
MW193.29 g/mol
LogP2.99
Rot. Bonds1

About (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one

(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one (PubChem CID 163945176) has the molecular formula C12H19NO and a molecular weight of 193.29 g/mol. Its IUPAC name is (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one.

Molecular Properties

Compound Name(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one
PubChem CID163945176
Molecular FormulaC12H19NO
Molecular Weight193.29 g/mol
Exact Mass193.15
IUPAC Name(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one
SMILESCCC1=NC(=O)[C@@H](C)C(C)(C)C=C1C
InChIInChI=1S/C12H19NO/c1-6-10-8(2)7-12(4,5)9(3)11(14)13-10/h7,9H,6H2,1-5H3/t9-/m1/s1
InChIKeyRULINTBZAHQDCU-SECBINFHSA-N
XLogP2.99
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.29
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one?
The IUPAC name of (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one (CID 163945176) is (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one.
What is the SMILES notation for (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one?
The canonical SMILES for (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one is CCC1=NC(=O)[C@@H](C)C(C)(C)C=C1C.
What is the InChIKey of (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one?
The InChIKey is RULINTBZAHQDCU-SECBINFHSA-N. The full InChI is InChI=1S/C12H19NO/c1-6-10-8(2)7-12(4,5)9(3)11(14)13-10/h7,9H,6H2,1-5H3/t9-/m1/s1.
What are the key properties of (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one?
(3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one has a molecular weight of 193.29 g/mol, XLogP of 2.99, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-7-ethyl-3,4,4,6-tetramethyl-3H-azepin-2-one is sourced from PubChem (CID 163945176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).