1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one

C24H18Cl2N2O2 — CID 71607108

IUPAC1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCCN2C(=O)c3ccccc3C12c1ccccc1
InChIInChI=1S/C24H18Cl2N2O2/c25-18-13-16(14-19(26)15-18)22(29)27-11-6-12-28-23(30)20-9-4-5-10-21(20)24(27,28)17-7-2-1-3-8-17/h1-5,7-10,13-15H,6,11-12H2
InChIKeySZMOZIZCCDMMJN-UHFFFAOYSA-N
MW437.33 g/mol
LogP5.20
Rot. Bonds2

About 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one

1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one (PubChem CID 71607108) has the molecular formula C24H18Cl2N2O2 and a molecular weight of 437.33 g/mol. Its IUPAC name is 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one.

Molecular Properties

Compound Name1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one
PubChem CID71607108
Molecular FormulaC24H18Cl2N2O2
Molecular Weight437.33 g/mol
Exact Mass436.07
IUPAC Name1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one
SMILESO=C(c1cc(Cl)cc(Cl)c1)N1CCCN2C(=O)c3ccccc3C12c1ccccc1
InChIInChI=1S/C24H18Cl2N2O2/c25-18-13-16(14-19(26)15-18)22(29)27-11-6-12-28-23(30)20-9-4-5-10-21(20)24(27,28)17-7-2-1-3-8-17/h1-5,7-10,13-15H,6,11-12H2
InChIKeySZMOZIZCCDMMJN-UHFFFAOYSA-N
XLogP5.20
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.33
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one?
The IUPAC name of 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one (CID 71607108) is 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one.
What is the SMILES notation for 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one?
The canonical SMILES for 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one is O=C(c1cc(Cl)cc(Cl)c1)N1CCCN2C(=O)c3ccccc3C12c1ccccc1.
What is the InChIKey of 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one?
The InChIKey is SZMOZIZCCDMMJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18Cl2N2O2/c25-18-13-16(14-19(26)15-18)22(29)27-11-6-12-28-23(30)20-9-4-5-10-21(20)24(27,28)17-7-2-1-3-8-17/h1-5,7-10,13-15H,6,11-12H2.
What are the key properties of 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one?
1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one has a molecular weight of 437.33 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,5-dichlorobenzoyl)-10b-phenyl-3,4-dihydro-2H-pyrimido[2,1-a]isoindol-6-one is sourced from PubChem (CID 71607108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).