(5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one

C18H25F2NO — CID 170094998

IUPAC(5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one
SMILESC/C=C1\C(=O)NCCC2=CC(C)(C(C)(F)F)CC=C2CC1C
InChIInChI=1S/C18H25F2NO/c1-5-15-12(2)10-13-6-8-17(3,18(4,19)20)11-14(13)7-9-21-16(15)22/h5-6,11-12H,7-10H2,1-4H3,(H,21,22)/b15-5-
InChIKeyLMLMUIWOHMUKQO-WCSRMQSCSA-N
MW309.40 g/mol
LogP4.40
Rot. Bonds1

About (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one

(5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one (PubChem CID 170094998) has the molecular formula C18H25F2NO and a molecular weight of 309.40 g/mol. Its IUPAC name is (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one.

Molecular Properties

Compound Name(5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one
PubChem CID170094998
Molecular FormulaC18H25F2NO
Molecular Weight309.40 g/mol
Exact Mass309.19
IUPAC Name(5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one
SMILESC/C=C1\C(=O)NCCC2=CC(C)(C(C)(F)F)CC=C2CC1C
InChIInChI=1S/C18H25F2NO/c1-5-15-12(2)10-13-6-8-17(3,18(4,19)20)11-14(13)7-9-21-16(15)22/h5-6,11-12H,7-10H2,1-4H3,(H,21,22)/b15-5-
InChIKeyLMLMUIWOHMUKQO-WCSRMQSCSA-N
XLogP4.40
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.40
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one?
The IUPAC name of (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one (CID 170094998) is (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one.
What is the SMILES notation for (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one?
The canonical SMILES for (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one is C/C=C1\C(=O)NCCC2=CC(C)(C(C)(F)F)CC=C2CC1C.
What is the InChIKey of (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one?
The InChIKey is LMLMUIWOHMUKQO-WCSRMQSCSA-N. The full InChI is InChI=1S/C18H25F2NO/c1-5-15-12(2)10-13-6-8-17(3,18(4,19)20)11-14(13)7-9-21-16(15)22/h5-6,11-12H,7-10H2,1-4H3,(H,21,22)/b15-5-.
What are the key properties of (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one?
(5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one has a molecular weight of 309.40 g/mol, XLogP of 4.40, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-10-(1,1-difluoroethyl)-5-ethylidene-6,10-dimethyl-1,2,3,6,7,9-hexahydro-3-benzazonin-4-one is sourced from PubChem (CID 170094998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).