7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine

C23H22FN3O — CID 144501010

IUPAC7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2ccc(-c3ccc(F)cc3)c(OC)c2n1
InChIInChI=1S/C23H22FN3O/c1-5-7-8-15(6-2)22-26-20-19(23(25-3)27-22)14-13-18(21(20)28-4)16-9-11-17(24)12-10-16/h5-14H,2H2,1,3-4H3,(H,25,26,27)/b7-5-,15-8+
InChIKeyOBFPWZYDAAJJOU-VEQUYXNOSA-N
MW375.45 g/mol
LogP5.63
Rot. Bonds6

About 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine

7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine (PubChem CID 144501010) has the molecular formula C23H22FN3O and a molecular weight of 375.45 g/mol. Its IUPAC name is 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine.

Molecular Properties

Compound Name7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine
PubChem CID144501010
Molecular FormulaC23H22FN3O
Molecular Weight375.45 g/mol
Exact Mass375.17
IUPAC Name7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine
SMILESC=C/C(=C\C=C/C)c1nc(NC)c2ccc(-c3ccc(F)cc3)c(OC)c2n1
InChIInChI=1S/C23H22FN3O/c1-5-7-8-15(6-2)22-26-20-19(23(25-3)27-22)14-13-18(21(20)28-4)16-9-11-17(24)12-10-16/h5-14H,2H2,1,3-4H3,(H,25,26,27)/b7-5-,15-8+
InChIKeyOBFPWZYDAAJJOU-VEQUYXNOSA-N
XLogP5.63
TPSA47.04 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.45
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine?
The IUPAC name of 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine (CID 144501010) is 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine.
What is the SMILES notation for 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine?
The canonical SMILES for 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine is C=C/C(=C\C=C/C)c1nc(NC)c2ccc(-c3ccc(F)cc3)c(OC)c2n1.
What is the InChIKey of 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine?
The InChIKey is OBFPWZYDAAJJOU-VEQUYXNOSA-N. The full InChI is InChI=1S/C23H22FN3O/c1-5-7-8-15(6-2)22-26-20-19(23(25-3)27-22)14-13-18(21(20)28-4)16-9-11-17(24)12-10-16/h5-14H,2H2,1,3-4H3,(H,25,26,27)/b7-5-,15-8+.
What are the key properties of 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine?
7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine has a molecular weight of 375.45 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(4-fluorophenyl)-2-[(3E,5Z)-hepta-1,3,5-trien-3-yl]-8-methoxy-N-methylquinazolin-4-amine is sourced from PubChem (CID 144501010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).