(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

C30H28F3N5O — CID 118019047

IUPAC(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(-c4ccccc4F)cc23)CC1
InChIInChI=1S/C30H28F3N5O/c1-36(2)13-7-12-26(39)37-14-16-38(17-15-37)30-23-18-22(20-8-3-5-10-24(20)31)27(21-9-4-6-11-25(21)32)28(33)29(23)34-19-35-30/h3-12,18-19H,13-17H2,1-2H3/b12-7+
InChIKeyVDTBGHRLBSOPJH-KPKJPENVSA-N
MW531.58 g/mol
LogP5.15
Rot. Bonds6

About (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one

(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (PubChem CID 118019047) has the molecular formula C30H28F3N5O and a molecular weight of 531.58 g/mol. Its IUPAC name is (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.

Molecular Properties

Compound Name(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
PubChem CID118019047
Molecular FormulaC30H28F3N5O
Molecular Weight531.58 g/mol
Exact Mass531.22
IUPAC Name(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one
SMILESCN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(-c4ccccc4F)cc23)CC1
InChIInChI=1S/C30H28F3N5O/c1-36(2)13-7-12-26(39)37-14-16-38(17-15-37)30-23-18-22(20-8-3-5-10-24(20)31)27(21-9-4-6-11-25(21)32)28(33)29(23)34-19-35-30/h3-12,18-19H,13-17H2,1-2H3/b12-7+
InChIKeyVDTBGHRLBSOPJH-KPKJPENVSA-N
XLogP5.15
TPSA52.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.58
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The IUPAC name of (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one (CID 118019047) is (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one.
What is the SMILES notation for (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The canonical SMILES for (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is CN(C)C/C=C/C(=O)N1CCN(c2ncnc3c(F)c(-c4ccccc4F)c(-c4ccccc4F)cc23)CC1.
What is the InChIKey of (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
The InChIKey is VDTBGHRLBSOPJH-KPKJPENVSA-N. The full InChI is InChI=1S/C30H28F3N5O/c1-36(2)13-7-12-26(39)37-14-16-38(17-15-37)30-23-18-22(20-8-3-5-10-24(20)31)27(21-9-4-6-11-25(21)32)28(33)29(23)34-19-35-30/h3-12,18-19H,13-17H2,1-2H3/b12-7+.
What are the key properties of (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one?
(E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one has a molecular weight of 531.58 g/mol, XLogP of 5.15, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(dimethylamino)-1-[4-[8-fluoro-6,7-bis(2-fluorophenyl)quinazolin-4-yl]piperazin-1-yl]but-2-en-1-one is sourced from PubChem (CID 118019047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).