(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

C28H26ClN5O5 — CID 156519449

IUPAC(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCOc1cnnc(-c2cc3nc(C)n(Cc4ccc(Cl)cc4)c(=O)c3cc2O[C@H]2CCN3C(=O)OC[C@@H]3C2)c1
InChIInChI=1S/C28H26ClN5O5/c1-16-31-24-11-22(25-10-21(37-2)13-30-32-25)26(39-20-7-8-33-19(9-20)15-38-28(33)36)12-23(24)27(35)34(16)14-17-3-5-18(29)6-4-17/h3-6,10-13,19-20H,7-9,14-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyVDTRBKUVCLYSJU-PMACEKPBSA-N
MW548.00 g/mol
LogP4.23
Rot. Bonds6

About (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one

(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (PubChem CID 156519449) has the molecular formula C28H26ClN5O5 and a molecular weight of 548.00 g/mol. Its IUPAC name is (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.

Molecular Properties

Compound Name(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
PubChem CID156519449
Molecular FormulaC28H26ClN5O5
Molecular Weight548.00 g/mol
Exact Mass547.16
IUPAC Name(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one
SMILESCOc1cnnc(-c2cc3nc(C)n(Cc4ccc(Cl)cc4)c(=O)c3cc2O[C@H]2CCN3C(=O)OC[C@@H]3C2)c1
InChIInChI=1S/C28H26ClN5O5/c1-16-31-24-11-22(25-10-21(37-2)13-30-32-25)26(39-20-7-8-33-19(9-20)15-38-28(33)36)12-23(24)27(35)34(16)14-17-3-5-18(29)6-4-17/h3-6,10-13,19-20H,7-9,14-15H2,1-2H3/t19-,20-/m0/s1
InChIKeyVDTRBKUVCLYSJU-PMACEKPBSA-N
XLogP4.23
TPSA108.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.00
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The IUPAC name of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one (CID 156519449) is (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one.
What is the SMILES notation for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The canonical SMILES for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is COc1cnnc(-c2cc3nc(C)n(Cc4ccc(Cl)cc4)c(=O)c3cc2O[C@H]2CCN3C(=O)OC[C@@H]3C2)c1.
What is the InChIKey of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
The InChIKey is VDTRBKUVCLYSJU-PMACEKPBSA-N. The full InChI is InChI=1S/C28H26ClN5O5/c1-16-31-24-11-22(25-10-21(37-2)13-30-32-25)26(39-20-7-8-33-19(9-20)15-38-28(33)36)12-23(24)27(35)34(16)14-17-3-5-18(29)6-4-17/h3-6,10-13,19-20H,7-9,14-15H2,1-2H3/t19-,20-/m0/s1.
What are the key properties of (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one?
(7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one has a molecular weight of 548.00 g/mol, XLogP of 4.23, 6 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (7S,8aS)-7-[3-[(4-chlorophenyl)methyl]-7-(5-methoxypyridazin-3-yl)-2-methyl-4-oxoquinazolin-6-yl]oxy-1,5,6,7,8,8a-hexahydro-[1,3]oxazolo[3,4-a]pyridin-3-one is sourced from PubChem (CID 156519449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).