(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine

C17H23F2N — CID 163700899

IUPAC(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine
SMILESC=C(/C=C(\F)CF)C1=C(C)N=C(C)C[C@@H](C2CC2)C1C
InChIInChI=1S/C17H23F2N/c1-10(7-15(19)9-18)17-12(3)16(14-5-6-14)8-11(2)20-13(17)4/h7,12,14,16H,1,5-6,8-9H2,2-4H3/b15-7-/t12?,16-/m1/s1
InChIKeyKAWUTLDJBLSNPW-YBVOADQXSA-N
MW279.37 g/mol
LogP5.17
Rot. Bonds4

About (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine

(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine (PubChem CID 163700899) has the molecular formula C17H23F2N and a molecular weight of 279.37 g/mol. Its IUPAC name is (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine.

Molecular Properties

Compound Name(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine
PubChem CID163700899
Molecular FormulaC17H23F2N
Molecular Weight279.37 g/mol
Exact Mass279.18
IUPAC Name(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine
SMILESC=C(/C=C(\F)CF)C1=C(C)N=C(C)C[C@@H](C2CC2)C1C
InChIInChI=1S/C17H23F2N/c1-10(7-15(19)9-18)17-12(3)16(14-5-6-14)8-11(2)20-13(17)4/h7,12,14,16H,1,5-6,8-9H2,2-4H3/b15-7-/t12?,16-/m1/s1
InChIKeyKAWUTLDJBLSNPW-YBVOADQXSA-N
XLogP5.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500279.37
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine with MolForge

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Related Compounds

2-methyl-5-methylidene-3-propan-2-yl-7-(trifluoromethyl)-4,6-dihydro-3H-quinoline
CID 162619395
N-[(E)-3-[4-(difluoromethyl)cyclohexa-1,3-dien-1-yl]-4-methylpent-2-en-2-yl]-3-methyl-3-propylhexan-2-imine
CID 144915556
3-[(1Z)-buta-1,3-dienyl]-4,6,10-trimethyl-5-prop-1-enyl-2-azabicyclo[6.5.0]trideca-1,3,8,12-tetraene
CID 91595142

Frequently Asked Questions

What is the IUPAC name of (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine?
The IUPAC name of (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine (CID 163700899) is (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine.
What is the SMILES notation for (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine?
The canonical SMILES for (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine is C=C(/C=C(\F)CF)C1=C(C)N=C(C)C[C@@H](C2CC2)C1C.
What is the InChIKey of (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine?
The InChIKey is KAWUTLDJBLSNPW-YBVOADQXSA-N. The full InChI is InChI=1S/C17H23F2N/c1-10(7-15(19)9-18)17-12(3)16(14-5-6-14)8-11(2)20-13(17)4/h7,12,14,16H,1,5-6,8-9H2,2-4H3/b15-7-/t12?,16-/m1/s1.
What are the key properties of (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine?
(4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine has a molecular weight of 279.37 g/mol, XLogP of 5.17, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-4-cyclopropyl-6-[(3Z)-4,5-difluoropenta-1,3-dien-2-yl]-2,5,7-trimethyl-4,5-dihydro-3H-azepine is sourced from PubChem (CID 163700899), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).