6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline

C29H30FN3 — CID 167082950

IUPAC6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline
SMILESC=C(/C=C\C=C/C)Cc1ccc(-c2cc(C3CCN(C(=C)C)C3)c3ncncc3c2)c(F)c1
InChIInChI=1S/C29H30FN3/c1-5-6-7-8-21(4)13-22-9-10-26(28(30)14-22)24-15-25-17-31-19-32-29(25)27(16-24)23-11-12-33(18-23)20(2)3/h5-10,14-17,19,23H,2,4,11-13,18H2,1,3H3/b6-5-,8-7-
InChIKeyICJDKRRRQFNFII-ISTTXYCBSA-N
MW439.58 g/mol
LogP6.99
Rot. Bonds7

About 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline

6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline (PubChem CID 167082950) has the molecular formula C29H30FN3 and a molecular weight of 439.58 g/mol. Its IUPAC name is 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline.

Molecular Properties

Compound Name6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline
PubChem CID167082950
Molecular FormulaC29H30FN3
Molecular Weight439.58 g/mol
Exact Mass439.24
IUPAC Name6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline
SMILESC=C(/C=C\C=C/C)Cc1ccc(-c2cc(C3CCN(C(=C)C)C3)c3ncncc3c2)c(F)c1
InChIInChI=1S/C29H30FN3/c1-5-6-7-8-21(4)13-22-9-10-26(28(30)14-22)24-15-25-17-31-19-32-29(25)27(16-24)23-11-12-33(18-23)20(2)3/h5-10,14-17,19,23H,2,4,11-13,18H2,1,3H3/b6-5-,8-7-
InChIKeyICJDKRRRQFNFII-ISTTXYCBSA-N
XLogP6.99
TPSA29.02 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500439.58
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline?
The IUPAC name of 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline (CID 167082950) is 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline.
What is the SMILES notation for 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline?
The canonical SMILES for 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline is C=C(/C=C\C=C/C)Cc1ccc(-c2cc(C3CCN(C(=C)C)C3)c3ncncc3c2)c(F)c1.
What is the InChIKey of 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline?
The InChIKey is ICJDKRRRQFNFII-ISTTXYCBSA-N. The full InChI is InChI=1S/C29H30FN3/c1-5-6-7-8-21(4)13-22-9-10-26(28(30)14-22)24-15-25-17-31-19-32-29(25)27(16-24)23-11-12-33(18-23)20(2)3/h5-10,14-17,19,23H,2,4,11-13,18H2,1,3H3/b6-5-,8-7-.
What are the key properties of 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline?
6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline has a molecular weight of 439.58 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-fluoro-4-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]phenyl]-8-(1-prop-1-en-2-ylpyrrolidin-3-yl)quinazoline is sourced from PubChem (CID 167082950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).