1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H21N3O5 — CID 8665062

IUPAC1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1nc2ccccc2o1
InChIInChI=1S/C23H21N3O5/c1-14(2)25-21(28)15-7-3-5-9-17(15)26-20(27)11-12-23(25,26)22(29)30-13-19-24-16-8-4-6-10-18(16)31-19/h3-10,14H,11-13H2,1-2H3/t23-/m0/s1
InChIKeyUIFUCYAITHQGPI-QHCPKHFHSA-N
MW419.44 g/mol
LogP3.26
Rot. Bonds4

About 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 8665062) has the molecular formula C23H21N3O5 and a molecular weight of 419.44 g/mol. Its IUPAC name is 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID8665062
Molecular FormulaC23H21N3O5
Molecular Weight419.44 g/mol
Exact Mass419.15
IUPAC Name1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1nc2ccccc2o1
InChIInChI=1S/C23H21N3O5/c1-14(2)25-21(28)15-7-3-5-9-17(15)26-20(27)11-12-23(25,26)22(29)30-13-19-24-16-8-4-6-10-18(16)31-19/h3-10,14H,11-13H2,1-2H3/t23-/m0/s1
InChIKeyUIFUCYAITHQGPI-QHCPKHFHSA-N
XLogP3.26
TPSA92.95 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.44
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

propyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 30472081
[2-(methylcarbamoylamino)-2-oxoethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8664969
(3-tert-butyl-1,2,4-oxadiazol-5-yl)methyl 4-(2-methylpropyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55557001
[2-oxo-2-(2-oxo-1,3-oxazolidin-3-yl)ethyl] (3aR)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8978429
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18293233
[3-(2-methylphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18275898
[2-(hexylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8665099
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43033455
methyl (E)-4-[(1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carbonyl)amino]but-2-enoate
CID 154800191
quinolin-8-ylmethyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 18130770
1,3-benzoxazol-2-ylmethyl 3-(1,3-dioxoisoindol-2-yl)propanoate
CID 40763818

Frequently Asked Questions

What is the IUPAC name of 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 8665062) is 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CC(C)N1C(=O)c2ccccc2N2C(=O)CC[C@@]21C(=O)OCc1nc2ccccc2o1.
What is the InChIKey of 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is UIFUCYAITHQGPI-QHCPKHFHSA-N. The full InChI is InChI=1S/C23H21N3O5/c1-14(2)25-21(28)15-7-3-5-9-17(15)26-20(27)11-12-23(25,26)22(29)30-13-19-24-16-8-4-6-10-18(16)31-19/h3-10,14H,11-13H2,1-2H3/t23-/m0/s1.
What are the key properties of 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 419.44 g/mol, XLogP of 3.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-benzoxazol-2-ylmethyl (3aS)-1,5-dioxo-4-propan-2-yl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 8665062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).