N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine

C21H23FN4O — CID 87621347

IUPACN-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
SMILESC=N/C=C(\C)c1cc2nc(C(=C)/C=C\C)nc(N3CCOCC3)c2cc1F
InChIInChI=1S/C21H23FN4O/c1-5-6-14(2)20-24-19-12-16(15(3)13-23-4)18(22)11-17(19)21(25-20)26-7-9-27-10-8-26/h5-6,11-13H,2,4,7-10H2,1,3H3/b6-5-,15-13+
InChIKeyKJZUHXMXBIYXHA-ZEIZGHEPSA-N
MW366.44 g/mol
LogP4.26
Rot. Bonds5

About N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine

N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine (PubChem CID 87621347) has the molecular formula C21H23FN4O and a molecular weight of 366.44 g/mol. Its IUPAC name is N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine.

Molecular Properties

Compound NameN-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
PubChem CID87621347
Molecular FormulaC21H23FN4O
Molecular Weight366.44 g/mol
Exact Mass366.19
IUPAC NameN-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine
SMILESC=N/C=C(\C)c1cc2nc(C(=C)/C=C\C)nc(N3CCOCC3)c2cc1F
InChIInChI=1S/C21H23FN4O/c1-5-6-14(2)20-24-19-12-16(15(3)13-23-4)18(22)11-17(19)21(25-20)26-7-9-27-10-8-26/h5-6,11-13H,2,4,7-10H2,1,3H3/b6-5-,15-13+
InChIKeyKJZUHXMXBIYXHA-ZEIZGHEPSA-N
XLogP4.26
TPSA50.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.44
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
The IUPAC name of N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine (CID 87621347) is N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine.
What is the SMILES notation for N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
The canonical SMILES for N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine is C=N/C=C(\C)c1cc2nc(C(=C)/C=C\C)nc(N3CCOCC3)c2cc1F.
What is the InChIKey of N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
The InChIKey is KJZUHXMXBIYXHA-ZEIZGHEPSA-N. The full InChI is InChI=1S/C21H23FN4O/c1-5-6-14(2)20-24-19-12-16(15(3)13-23-4)18(22)11-17(19)21(25-20)26-7-9-27-10-8-26/h5-6,11-13H,2,4,7-10H2,1,3H3/b6-5-,15-13+.
What are the key properties of N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine?
N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine has a molecular weight of 366.44 g/mol, XLogP of 4.26, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-2-[6-fluoro-4-morpholin-4-yl-2-[(3Z)-penta-1,3-dien-2-yl]quinazolin-7-yl]prop-1-enyl]methanimine is sourced from PubChem (CID 87621347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).