3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine

C19H26FN3 — CID 174245341

IUPAC3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine
SMILESC=CCCC(C(=C)NC)N1/N=C(/C)C/C=C(F)\C=C/C(=C)C1=C
InChIInChI=1S/C19H26FN3/c1-7-8-9-19(16(4)21-6)23-17(5)14(2)10-12-18(20)13-11-15(3)22-23/h7,10,12-13,19,21H,1-2,4-5,8-9,11H2,3,6H3/b12-10-,18-13+,22-15-
InChIKeyMNBBFUNIOAOKBZ-PUWMCEGVSA-N
MW315.44 g/mol
LogP4.62
Rot. Bonds6

About 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine

3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine (PubChem CID 174245341) has the molecular formula C19H26FN3 and a molecular weight of 315.44 g/mol. Its IUPAC name is 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine.

Molecular Properties

Compound Name3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine
PubChem CID174245341
Molecular FormulaC19H26FN3
Molecular Weight315.44 g/mol
Exact Mass315.21
IUPAC Name3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine
SMILESC=CCCC(C(=C)NC)N1/N=C(/C)C/C=C(F)\C=C/C(=C)C1=C
InChIInChI=1S/C19H26FN3/c1-7-8-9-19(16(4)21-6)23-17(5)14(2)10-12-18(20)13-11-15(3)22-23/h7,10,12-13,19,21H,1-2,4-5,8-9,11H2,3,6H3/b12-10-,18-13+,22-15-
InChIKeyMNBBFUNIOAOKBZ-PUWMCEGVSA-N
XLogP4.62
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.44
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine?
The IUPAC name of 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine (CID 174245341) is 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine.
What is the SMILES notation for 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine?
The canonical SMILES for 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine is C=CCCC(C(=C)NC)N1/N=C(/C)C/C=C(F)\C=C/C(=C)C1=C.
What is the InChIKey of 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine?
The InChIKey is MNBBFUNIOAOKBZ-PUWMCEGVSA-N. The full InChI is InChI=1S/C19H26FN3/c1-7-8-9-19(16(4)21-6)23-17(5)14(2)10-12-18(20)13-11-15(3)22-23/h7,10,12-13,19,21H,1-2,4-5,8-9,11H2,3,6H3/b12-10-,18-13+,22-15-.
What are the key properties of 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine?
3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine has a molecular weight of 315.44 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2Z,5E,7Z)-6-fluoro-3-methyl-9,10-dimethylidene-4H-diazecin-1-yl]-N-methylhepta-1,6-dien-2-amine is sourced from PubChem (CID 174245341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).