(4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one

C21H24BrN3O — CID 125499699

IUPAC(4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCN1CCC(CN2C(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C21H24BrN3O/c1-24-11-9-15(10-12-24)14-25-20(16-5-3-2-4-6-16)18-13-17(22)7-8-19(18)23-21(25)26/h2-8,13,15,20H,9-12,14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyBFQSPUNAKRRAGP-FQEVSTJZSA-N
MW414.35 g/mol
LogP4.73
Rot. Bonds3

About (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one

(4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one (PubChem CID 125499699) has the molecular formula C21H24BrN3O and a molecular weight of 414.35 g/mol. Its IUPAC name is (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one.

Molecular Properties

Compound Name(4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one
PubChem CID125499699
Molecular FormulaC21H24BrN3O
Molecular Weight414.35 g/mol
Exact Mass413.11
IUPAC Name(4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one
SMILESCN1CCC(CN2C(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)CC1
InChIInChI=1S/C21H24BrN3O/c1-24-11-9-15(10-12-24)14-25-20(16-5-3-2-4-6-16)18-13-17(22)7-8-19(18)23-21(25)26/h2-8,13,15,20H,9-12,14H2,1H3,(H,23,26)/t20-/m0/s1
InChIKeyBFQSPUNAKRRAGP-FQEVSTJZSA-N
XLogP4.73
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.35
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The IUPAC name of (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one (CID 125499699) is (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one.
What is the SMILES notation for (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The canonical SMILES for (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one is CN1CCC(CN2C(=O)Nc3ccc(Br)cc3[C@@H]2c2ccccc2)CC1.
What is the InChIKey of (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one?
The InChIKey is BFQSPUNAKRRAGP-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H24BrN3O/c1-24-11-9-15(10-12-24)14-25-20(16-5-3-2-4-6-16)18-13-17(22)7-8-19(18)23-21(25)26/h2-8,13,15,20H,9-12,14H2,1H3,(H,23,26)/t20-/m0/s1.
What are the key properties of (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one?
(4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one has a molecular weight of 414.35 g/mol, XLogP of 4.73, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-bromo-3-[(1-methylpiperidin-4-yl)methyl]-4-phenyl-1,4-dihydroquinazolin-2-one is sourced from PubChem (CID 125499699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).