7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

C27H21Cl3FN3O2 — CID 23532837

IUPAC7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESCC(=O)N1CC=C(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C27H21Cl3FN3O2/c1-15(35)33-9-7-16(8-10-33)17-11-20(19-6-5-18(31)13-24(19)30)21-14-32-27(36)34(25(21)12-17)26-22(28)3-2-4-23(26)29/h2-7,11-13H,8-10,14H2,1H3,(H,32,36)
InChIKeyBTURWDZIKFRJJQ-UHFFFAOYSA-N
MW544.84 g/mol
LogP7.45
Rot. Bonds3

About 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one

7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (PubChem CID 23532837) has the molecular formula C27H21Cl3FN3O2 and a molecular weight of 544.84 g/mol. Its IUPAC name is 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
PubChem CID23532837
Molecular FormulaC27H21Cl3FN3O2
Molecular Weight544.84 g/mol
Exact Mass543.07
IUPAC Name7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one
SMILESCC(=O)N1CC=C(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1
InChIInChI=1S/C27H21Cl3FN3O2/c1-15(35)33-9-7-16(8-10-33)17-11-20(19-6-5-18(31)13-24(19)30)21-14-32-27(36)34(25(21)12-17)26-22(28)3-2-4-23(26)29/h2-7,11-13H,8-10,14H2,1H3,(H,32,36)
InChIKeyBTURWDZIKFRJJQ-UHFFFAOYSA-N
XLogP7.45
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500544.84
LogP ≤ 57.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The IUPAC name of 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one (CID 23532837) is 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one.
What is the SMILES notation for 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The canonical SMILES for 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is CC(=O)N1CC=C(c2cc(-c3ccc(F)cc3Cl)c3c(c2)N(c2c(Cl)cccc2Cl)C(=O)NC3)CC1.
What is the InChIKey of 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
The InChIKey is BTURWDZIKFRJJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21Cl3FN3O2/c1-15(35)33-9-7-16(8-10-33)17-11-20(19-6-5-18(31)13-24(19)30)21-14-32-27(36)34(25(21)12-17)26-22(28)3-2-4-23(26)29/h2-7,11-13H,8-10,14H2,1H3,(H,32,36).
What are the key properties of 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one?
7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one has a molecular weight of 544.84 g/mol, XLogP of 7.45, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(1-acetyl-3,6-dihydro-2H-pyridin-4-yl)-5-(2-chloro-4-fluorophenyl)-1-(2,6-dichlorophenyl)-3,4-dihydroquinazolin-2-one is sourced from PubChem (CID 23532837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).