[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium

C24H23Cl2F2N4O2+ — CID 176996975

IUPAC[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
SMILESC=CC(=O)N1CCC(c2c(F)ccc(Cl)c2Cl)([N+](C)(C)c2cc(F)c3ncn(C)c(=O)c3c2)C1
InChIInChI=1S/C24H23Cl2F2N4O2/c1-5-19(33)31-9-8-24(12-31,20-17(27)7-6-16(25)21(20)26)32(3,4)14-10-15-22(18(28)11-14)29-13-30(2)23(15)34/h5-7,10-11,13H,1,8-9,12H2,2-4H3/q+1
InChIKeyOAPMVYARBFLTNT-UHFFFAOYSA-N
MW508.38 g/mol
LogP4.40
Rot. Bonds4

About [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium

[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium (PubChem CID 176996975) has the molecular formula C24H23Cl2F2N4O2+ and a molecular weight of 508.38 g/mol. Its IUPAC name is [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium.

Molecular Properties

Compound Name[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
PubChem CID176996975
Molecular FormulaC24H23Cl2F2N4O2+
Molecular Weight508.38 g/mol
Exact Mass507.12
IUPAC Name[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium
SMILESC=CC(=O)N1CCC(c2c(F)ccc(Cl)c2Cl)([N+](C)(C)c2cc(F)c3ncn(C)c(=O)c3c2)C1
InChIInChI=1S/C24H23Cl2F2N4O2/c1-5-19(33)31-9-8-24(12-31,20-17(27)7-6-16(25)21(20)26)32(3,4)14-10-15-22(18(28)11-14)29-13-30(2)23(15)34/h5-7,10-11,13H,1,8-9,12H2,2-4H3/q+1
InChIKeyOAPMVYARBFLTNT-UHFFFAOYSA-N
XLogP4.40
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.38
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

7-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-1-methylquinoxalin-2-one
CID 176997323
6-[[(3R)-3-(3-chloro-6-fluoro-2-methylphenyl)oxolan-3-yl]amino]-8-fluoro-3-methylquinazolin-4-one
CID 177346579
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-6-fluorophenyl]ethylideneamino]-N-methylacetamide
CID 176997286
1-[3-(2,3-dichloro-6-fluorophenyl)-3-[[2-(oxan-4-yl)-3-(trifluoromethyl)indazol-6-yl]amino]pyrrolidin-1-yl]prop-2-en-1-one
CID 176996840
6-[[1-(3-chloro-2-methylphenyl)cyclobutyl]amino]-8-fluoro-3-methylquinazolin-4-one
CID 177346602
N'-[4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]amino]-2-formyl-3-methylphenyl]-N,N-dimethylmethanimidamide
CID 176996835
3-cyclopropyl-8-fluoro-6-[(1-prop-2-enoylpyrrolidin-3-yl)amino]quinazolin-4-one
CID 176996988
6-chloro-8-fluoro-7-(2-fluoro-6-methoxyphenyl)-3-(1-prop-2-enoylpiperidin-3-yl)quinazolin-4-one
CID 126491907
1-[6-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]-2,6-diazaspiro[3.3]heptan-2-yl]prop-2-en-1-one
CID 137227614
2-[1-[2-amino-4-[[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylazetidin-3-yl]amino]phenyl]ethylideneamino]acetamide;ethane
CID 176997289
1-[4-[6-chloro-8-fluoro-7-(2-fluoro-6-hydroxyphenyl)quinazolin-4-yl]piperazin-1-yl]prop-2-en-1-one;sulfane
CID 137247534
[2-chloro-3-(5-chloro-3-methyl-4-oxoquinazolin-6-yl)oxy-4-fluorophenyl] carbamate
CID 175428757

Frequently Asked Questions

What is the IUPAC name of [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium?
The IUPAC name of [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium (CID 176996975) is [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium.
What is the SMILES notation for [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium?
The canonical SMILES for [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium is C=CC(=O)N1CCC(c2c(F)ccc(Cl)c2Cl)([N+](C)(C)c2cc(F)c3ncn(C)c(=O)c3c2)C1.
What is the InChIKey of [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium?
The InChIKey is OAPMVYARBFLTNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23Cl2F2N4O2/c1-5-19(33)31-9-8-24(12-31,20-17(27)7-6-16(25)21(20)26)32(3,4)14-10-15-22(18(28)11-14)29-13-30(2)23(15)34/h5-7,10-11,13H,1,8-9,12H2,2-4H3/q+1.
What are the key properties of [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium?
[3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium has a molecular weight of 508.38 g/mol, XLogP of 4.40, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(2,3-dichloro-6-fluorophenyl)-1-prop-2-enoylpyrrolidin-3-yl]-(8-fluoro-3-methyl-4-oxoquinazolin-6-yl)-dimethylazanium is sourced from PubChem (CID 176996975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).