(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

C12H10BrClN2O — CID 95757248

IUPAC(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CCC[C@@H]2Br
InChIInChI=1S/C12H10BrClN2O/c13-9-2-1-5-16-11(9)15-10-6-7(14)3-4-8(10)12(16)17/h3-4,6,9H,1-2,5H2/t9-/m0/s1
InChIKeyNNFXGRMWQXDSKC-VIFPVBQESA-N
MW313.58 g/mol
LogP3.28
Rot. Bonds

About (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one

(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (PubChem CID 95757248) has the molecular formula C12H10BrClN2O and a molecular weight of 313.58 g/mol. Its IUPAC name is (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
PubChem CID95757248
Molecular FormulaC12H10BrClN2O
Molecular Weight313.58 g/mol
Exact Mass311.97
IUPAC Name(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(Cl)cc2nc2n1CCC[C@@H]2Br
InChIInChI=1S/C12H10BrClN2O/c13-9-2-1-5-16-11(9)15-10-6-7(14)3-4-8(10)12(16)17/h3-4,6,9H,1-2,5H2/t9-/m0/s1
InChIKeyNNFXGRMWQXDSKC-VIFPVBQESA-N
XLogP3.28
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.58
LogP ≤ 53.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one with MolForge

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Related Compounds

6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574280
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-cyclohexylquinazolin-4-one
CID 22058157
2-chloro-4-fluoro-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-6-carboxamide
CID 71035240
(3Z)-6-chloro-3-[(4-chlorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 92931334
N-(7-chloro-2-cyclobutyl-4-oxoquinazolin-3-yl)benzamide
CID 6487223
(3S)-3-bromo-8-methyl-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 95757258
6-chloro-3-[(4-fluorophenyl)methylidene]-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 4795679
3-chloro-4-fluoro-11-oxo-6,7,8,9-tetrahydropyrido[2,1-b]quinazoline-6-carboxamide
CID 71035241
3-amino-7-chloro-1,2,3-benzotriazin-4-one
CID 171985660
3-amino-7-chloroquinazolin-4-one
CID 82275274
(3Z)-6-chloro-3-(thiophen-2-ylmethylidene)-1,2-dihydropyrrolo[2,1-b]quinazolin-9-one
CID 86775952
3-[[3-(aminomethyl)cyclohexyl]methyl]-7-chloro-2-(4-methylphenyl)quinazolin-4-one
CID 22058167

Frequently Asked Questions

What is the IUPAC name of (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The IUPAC name of (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one (CID 95757248) is (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is O=c1c2ccc(Cl)cc2nc2n1CCC[C@@H]2Br.
What is the InChIKey of (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
The InChIKey is NNFXGRMWQXDSKC-VIFPVBQESA-N. The full InChI is InChI=1S/C12H10BrClN2O/c13-9-2-1-5-16-11(9)15-10-6-7(14)3-4-8(10)12(16)17/h3-4,6,9H,1-2,5H2/t9-/m0/s1.
What are the key properties of (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one?
(6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one has a molecular weight of 313.58 g/mol, XLogP of 3.28, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-bromo-3-chloro-6,7,8,9-tetrahydropyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 95757248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).