3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

C14H15BrN2O3 — CID 71112123

IUPAC3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(Br)cc2nc2n1CCC(CO)(CO)C2
InChIInChI=1S/C14H15BrN2O3/c15-9-1-2-10-11(5-9)16-12-6-14(7-18,8-19)3-4-17(12)13(10)20/h1-2,5,18-19H,3-4,6-8H2
InChIKeyAYYGOUJPENCETQ-UHFFFAOYSA-N
MW339.19 g/mol
LogP1.08
Rot. Bonds2

About 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one

3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (PubChem CID 71112123) has the molecular formula C14H15BrN2O3 and a molecular weight of 339.19 g/mol. Its IUPAC name is 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.

Molecular Properties

Compound Name3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
PubChem CID71112123
Molecular FormulaC14H15BrN2O3
Molecular Weight339.19 g/mol
Exact Mass338.03
IUPAC Name3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
SMILESO=c1c2ccc(Br)cc2nc2n1CCC(CO)(CO)C2
InChIInChI=1S/C14H15BrN2O3/c15-9-1-2-10-11(5-9)16-12-6-14(7-18,8-19)3-4-17(12)13(10)20/h1-2,5,18-19H,3-4,6-8H2
InChIKeyAYYGOUJPENCETQ-UHFFFAOYSA-N
XLogP1.08
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.19
LogP ≤ 51.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one with MolForge

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Related Compounds

9-bromo-2-(2-hydroxyethyl)-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one
CID 58574809
9-bromo-2-prop-2-enyl-3,4-dihydro-1H-pyrazino[2,1-b]quinazolin-6-one
CID 58574881
3-bromo-8-propyl-7,8,9,10-tetrahydro-6H-azepino[2,1-b]quinazolin-12-one
CID 58574237
3-ethenyl-7,7-dimethyl-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one
CID 58574574
6-bromospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-9-one;9H-fluoren-9-ylmethyl 6-bromo-9-oxospiro[1,3-dihydropyrrolo[2,1-b]quinazoline-2,4'-piperidine]-1'-carboxylate;methane
CID 160964607
10-bromo-2,3,4,5-tetrahydro-[1,3]oxazepino[2,3-b]quinazolin-7-one
CID 90249541
6-bromo-1,9-diazatetracyclo[8.5.0.03,8.011,13]pentadeca-3(8),4,6,9-tetraen-2-one
CID 58574280
[2-(4-bromophenyl)-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
CID 2539308
2-bromo-5,6-dihydroisoquinolino[1,2-b]quinazolin-8-one
CID 51360864
N-(4-bromo-2-chlorophenyl)-9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxamide
CID 24979706
6-bromo-1-(methylaminomethyl)-2,3-dihydro-1H-pyrrolo[2,1-b]quinazolin-9-one
CID 58574688
3'-pyridin-4-ylspiro[1,3-dioxolane-2,8'-6,7,9,10-tetrahydroazepino[2,1-b]quinazoline]-12'-one
CID 70644951

Frequently Asked Questions

What is the IUPAC name of 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The IUPAC name of 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one (CID 71112123) is 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one.
What is the SMILES notation for 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The canonical SMILES for 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is O=c1c2ccc(Br)cc2nc2n1CCC(CO)(CO)C2.
What is the InChIKey of 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
The InChIKey is AYYGOUJPENCETQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15BrN2O3/c15-9-1-2-10-11(5-9)16-12-6-14(7-18,8-19)3-4-17(12)13(10)20/h1-2,5,18-19H,3-4,6-8H2.
What are the key properties of 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one?
3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one has a molecular weight of 339.19 g/mol, XLogP of 1.08, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-7,7-bis(hydroxymethyl)-8,9-dihydro-6H-pyrido[2,1-b]quinazolin-11-one is sourced from PubChem (CID 71112123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).