3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one

C16H17BrClN3O3 — CID 131698985

IUPAC3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one
SMILESO=c1c2cc(Cl)c(Br)cc2ncn1CC1(O)C[C@@H]2NCCC[C@@H]2O1
InChIInChI=1S/C16H17BrClN3O3/c17-10-5-12-9(4-11(10)18)15(22)21(8-20-12)7-16(23)6-13-14(24-16)2-1-3-19-13/h4-5,8,13-14,19,23H,1-3,6-7H2/t13-,14-,16?/m0/s1
InChIKeyBNXGPVDFDDSICC-ADTLFGHVSA-N
MW414.69 g/mol
LogP2.04
Rot. Bonds2

About 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one

3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one (PubChem CID 131698985) has the molecular formula C16H17BrClN3O3 and a molecular weight of 414.69 g/mol. Its IUPAC name is 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one.

Molecular Properties

Compound Name3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one
PubChem CID131698985
Molecular FormulaC16H17BrClN3O3
Molecular Weight414.69 g/mol
Exact Mass413.01
IUPAC Name3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one
SMILESO=c1c2cc(Cl)c(Br)cc2ncn1CC1(O)C[C@@H]2NCCC[C@@H]2O1
InChIInChI=1S/C16H17BrClN3O3/c17-10-5-12-9(4-11(10)18)15(22)21(8-20-12)7-16(23)6-13-14(24-16)2-1-3-19-13/h4-5,8,13-14,19,23H,1-3,6-7H2/t13-,14-,16?/m0/s1
InChIKeyBNXGPVDFDDSICC-ADTLFGHVSA-N
XLogP2.04
TPSA76.38 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.69
LogP ≤ 52.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

7-bromo-6-chloro-3-[[2-[[(2R,3S)-3-hydroxypiperidin-2-yl]methyl]-1,3-dioxolan-2-yl]methyl]quinazolin-4-one
CID 46185131
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 169441110
7-bromo-6-chloro-3-[3-[(2R,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2R,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;7-bromo-6-chloro-3-[3-[(2S,3S)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one
CID 159308608
7-bromo-6-chloro-3-[3-[(2S,3R)-3-hydroxypiperidin-2-yl]-2-oxopropyl]quinazolin-4-one;hydrochloride
CID 169441109
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 54772245
7-bromo-6-chloro-3-[2-[(3-hydroxypiperidin-2-yl)methyl]prop-2-enyl]quinazolin-4-one
CID 46184866
7-bromo-6-chloro-3-[3-(3-hydroxypyrrolidin-2-yl)-2-oxopropyl]quinazolin-4-one
CID 46185640
7-bromo-6-chloro-3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one;3-[(2R)-2-hydroxy-3-[(2R,3S)-3-hydroxypiperidin-2-yl]propyl]quinazolin-4-one
CID 158153150
[2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]piperidin-3-yl] diethyl phosphate
CID 46186169
CID 89101793
CID 89101793
7-bromo-6-chloro-3-(2-oxopropyl)quinazolin-4-one
CID 143941840
[(2R,3S)-2-[3-(7-bromo-6-chloro-4-oxoquinazolin-3-yl)-2-oxopropyl]pyrrolidin-3-yl] acetate
CID 58482419

Frequently Asked Questions

What is the IUPAC name of 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one?
The IUPAC name of 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one (CID 131698985) is 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one.
What is the SMILES notation for 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one?
The canonical SMILES for 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one is O=c1c2cc(Cl)c(Br)cc2ncn1CC1(O)C[C@@H]2NCCC[C@@H]2O1.
What is the InChIKey of 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one?
The InChIKey is BNXGPVDFDDSICC-ADTLFGHVSA-N. The full InChI is InChI=1S/C16H17BrClN3O3/c17-10-5-12-9(4-11(10)18)15(22)21(8-20-12)7-16(23)6-13-14(24-16)2-1-3-19-13/h4-5,8,13-14,19,23H,1-3,6-7H2/t13-,14-,16?/m0/s1.
What are the key properties of 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one?
3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one has a molecular weight of 414.69 g/mol, XLogP of 2.04, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[(3aS,7aS)-2-hydroxy-3a,4,5,6,7,7a-hexahydro-3H-furo[3,2-b]pyridin-2-yl]methyl]-7-bromo-6-chloroquinazolin-4-one is sourced from PubChem (CID 131698985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).