(3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine

C23H35FN2O — CID 138563998

IUPAC(3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine
SMILESC=C/C(NC)=C(/F)CC(C)=CC1C(=C)C(CC(=C)COCCC)=CNC1C
InChIInChI=1S/C23H35FN2O/c1-8-10-27-15-17(4)11-20-14-26-19(6)21(18(20)5)12-16(3)13-22(24)23(9-2)25-7/h9,12,14,19,21,25-26H,2,4-5,8,10-11,13,15H2,1,3,6-7H3/b16-12?,23-22-
InChIKeyAVOVQMQAZHJWMG-XDDIDGEOSA-N
MW374.54 g/mol
LogP5.33
Rot. Bonds11

About (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine

(3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine (PubChem CID 138563998) has the molecular formula C23H35FN2O and a molecular weight of 374.54 g/mol. Its IUPAC name is (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine.

Molecular Properties

Compound Name(3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine
PubChem CID138563998
Molecular FormulaC23H35FN2O
Molecular Weight374.54 g/mol
Exact Mass374.27
IUPAC Name(3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine
SMILESC=C/C(NC)=C(/F)CC(C)=CC1C(=C)C(CC(=C)COCCC)=CNC1C
InChIInChI=1S/C23H35FN2O/c1-8-10-27-15-17(4)11-20-14-26-19(6)21(18(20)5)12-16(3)13-22(24)23(9-2)25-7/h9,12,14,19,21,25-26H,2,4-5,8,10-11,13,15H2,1,3,6-7H3/b16-12?,23-22-
InChIKeyAVOVQMQAZHJWMG-XDDIDGEOSA-N
XLogP5.33
TPSA33.29 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.54
LogP ≤ 55.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine?
The IUPAC name of (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine (CID 138563998) is (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine.
What is the SMILES notation for (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine?
The canonical SMILES for (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine is C=C/C(NC)=C(/F)CC(C)=CC1C(=C)C(CC(=C)COCCC)=CNC1C.
What is the InChIKey of (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine?
The InChIKey is AVOVQMQAZHJWMG-XDDIDGEOSA-N. The full InChI is InChI=1S/C23H35FN2O/c1-8-10-27-15-17(4)11-20-14-26-19(6)21(18(20)5)12-16(3)13-22(24)23(9-2)25-7/h9,12,14,19,21,25-26H,2,4-5,8,10-11,13,15H2,1,3,6-7H3/b16-12?,23-22-.
What are the key properties of (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine?
(3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine has a molecular weight of 374.54 g/mol, XLogP of 5.33, 11 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-4-fluoro-N,6-dimethyl-7-[2-methyl-4-methylidene-5-[2-(propoxymethyl)prop-2-enyl]-2,3-dihydro-1H-pyridin-3-yl]hepta-1,3,6-trien-3-amine is sourced from PubChem (CID 138563998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).