(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one

C25H26ClN5O — CID 41387353

IUPAC(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCNc1nc(N2CCN(c3cccc(Cl)c3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C25H26ClN5O/c1-27-24-23-21(14-18(15-22(23)32)17-6-3-2-4-7-17)28-25(29-24)31-12-10-30(11-13-31)20-9-5-8-19(26)16-20/h2-9,16,18H,10-15H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyJZGDLZZOFYGBTE-SFHVURJKSA-N
MW447.97 g/mol
LogP4.41
Rot. Bonds4

About (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one

(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one (PubChem CID 41387353) has the molecular formula C25H26ClN5O and a molecular weight of 447.97 g/mol. Its IUPAC name is (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one.

Molecular Properties

Compound Name(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
PubChem CID41387353
Molecular FormulaC25H26ClN5O
Molecular Weight447.97 g/mol
Exact Mass447.18
IUPAC Name(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one
SMILESCNc1nc(N2CCN(c3cccc(Cl)c3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2
InChIInChI=1S/C25H26ClN5O/c1-27-24-23-21(14-18(15-22(23)32)17-6-3-2-4-7-17)28-25(29-24)31-12-10-30(11-13-31)20-9-5-8-19(26)16-20/h2-9,16,18H,10-15H2,1H3,(H,27,28,29)/t18-/m0/s1
InChIKeyJZGDLZZOFYGBTE-SFHVURJKSA-N
XLogP4.41
TPSA61.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.97
LogP ≤ 54.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The IUPAC name of (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one (CID 41387353) is (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one.
What is the SMILES notation for (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The canonical SMILES for (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one is CNc1nc(N2CCN(c3cccc(Cl)c3)CC2)nc2c1C(=O)C[C@@H](c1ccccc1)C2.
What is the InChIKey of (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
The InChIKey is JZGDLZZOFYGBTE-SFHVURJKSA-N. The full InChI is InChI=1S/C25H26ClN5O/c1-27-24-23-21(14-18(15-22(23)32)17-6-3-2-4-7-17)28-25(29-24)31-12-10-30(11-13-31)20-9-5-8-19(26)16-20/h2-9,16,18H,10-15H2,1H3,(H,27,28,29)/t18-/m0/s1.
What are the key properties of (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one?
(7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one has a molecular weight of 447.97 g/mol, XLogP of 4.41, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (7S)-2-[4-(3-chlorophenyl)piperazin-1-yl]-4-(methylamino)-7-phenyl-7,8-dihydro-6H-quinazolin-5-one is sourced from PubChem (CID 41387353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).