(3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol

C17H18FN3O — CID 143244830

IUPAC(3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol
SMILESC=C(O)/C(=C\C)c1nc(N2CCCC2)c2cc(F)ccc2n1
InChIInChI=1S/C17H18FN3O/c1-3-13(11(2)22)16-19-15-7-6-12(18)10-14(15)17(20-16)21-8-4-5-9-21/h3,6-7,10,22H,2,4-5,8-9H2,1H3/b13-3+
InChIKeyMUSFWNQODUYBNW-QLKAYGNNSA-N
MW299.35 g/mol
LogP3.84
Rot. Bonds3

About (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol

(3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol (PubChem CID 143244830) has the molecular formula C17H18FN3O and a molecular weight of 299.35 g/mol. Its IUPAC name is (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol.

Molecular Properties

Compound Name(3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol
PubChem CID143244830
Molecular FormulaC17H18FN3O
Molecular Weight299.35 g/mol
Exact Mass299.14
IUPAC Name(3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol
SMILESC=C(O)/C(=C\C)c1nc(N2CCCC2)c2cc(F)ccc2n1
InChIInChI=1S/C17H18FN3O/c1-3-13(11(2)22)16-19-15-7-6-12(18)10-14(15)17(20-16)21-8-4-5-9-21/h3,6-7,10,22H,2,4-5,8-9H2,1H3/b13-3+
InChIKeyMUSFWNQODUYBNW-QLKAYGNNSA-N
XLogP3.84
TPSA49.25 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.35
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol?
The IUPAC name of (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol (CID 143244830) is (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol.
What is the SMILES notation for (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol?
The canonical SMILES for (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol is C=C(O)/C(=C\C)c1nc(N2CCCC2)c2cc(F)ccc2n1.
What is the InChIKey of (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol?
The InChIKey is MUSFWNQODUYBNW-QLKAYGNNSA-N. The full InChI is InChI=1S/C17H18FN3O/c1-3-13(11(2)22)16-19-15-7-6-12(18)10-14(15)17(20-16)21-8-4-5-9-21/h3,6-7,10,22H,2,4-5,8-9H2,1H3/b13-3+.
What are the key properties of (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol?
(3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol has a molecular weight of 299.35 g/mol, XLogP of 3.84, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3Z)-3-(6-fluoro-4-pyrrolidin-1-ylquinazolin-2-yl)penta-1,3-dien-2-ol is sourced from PubChem (CID 143244830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).