N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide

C16H19FN2O — CID 142929726

IUPACN-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide
SMILESC=C/C=C(/C=C(\C)NC(=O)C1=CC=C(F)C=CC1)CN
InChIInChI=1S/C16H19FN2O/c1-3-5-13(11-18)10-12(2)19-16(20)14-6-4-7-15(17)9-8-14/h3-5,7-10H,1,6,11,18H2,2H3,(H,19,20)/b12-10+,13-5-
InChIKeyMSQWQWPIDJQPCO-QXMMSASQSA-N
MW274.34 g/mol
LogP2.82
Rot. Bonds5

About N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide

N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide (PubChem CID 142929726) has the molecular formula C16H19FN2O and a molecular weight of 274.34 g/mol. Its IUPAC name is N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide.

Molecular Properties

Compound NameN-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide
PubChem CID142929726
Molecular FormulaC16H19FN2O
Molecular Weight274.34 g/mol
Exact Mass274.15
IUPAC NameN-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide
SMILESC=C/C=C(/C=C(\C)NC(=O)C1=CC=C(F)C=CC1)CN
InChIInChI=1S/C16H19FN2O/c1-3-5-13(11-18)10-12(2)19-16(20)14-6-4-7-15(17)9-8-14/h3-5,7-10H,1,6,11,18H2,2H3,(H,19,20)/b12-10+,13-5-
InChIKeyMSQWQWPIDJQPCO-QXMMSASQSA-N
XLogP2.82
TPSA55.12 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.34
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide?
The IUPAC name of N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide (CID 142929726) is N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide.
What is the SMILES notation for N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide?
The canonical SMILES for N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide is C=C/C=C(/C=C(\C)NC(=O)C1=CC=C(F)C=CC1)CN.
What is the InChIKey of N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide?
The InChIKey is MSQWQWPIDJQPCO-QXMMSASQSA-N. The full InChI is InChI=1S/C16H19FN2O/c1-3-5-13(11-18)10-12(2)19-16(20)14-6-4-7-15(17)9-8-14/h3-5,7-10H,1,6,11,18H2,2H3,(H,19,20)/b12-10+,13-5-.
What are the key properties of N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide?
N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide has a molecular weight of 274.34 g/mol, XLogP of 2.82, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E,4Z)-4-(aminomethyl)hepta-2,4,6-trien-2-yl]-4-fluorocyclohepta-1,3,5-triene-1-carboxamide is sourced from PubChem (CID 142929726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).