[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C21H15ClN4O4 — CID 2423567

IUPAC[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H15ClN4O4/c22-14-6-3-12(4-7-14)19-25-24-18(30-19)11-29-21(28)13-5-8-15-16(10-13)23-17-2-1-9-26(17)20(15)27/h3-8,10H,1-2,9,11H2
InChIKeyDKXGPEHNTWBNMV-UHFFFAOYSA-N
MW422.83 g/mol
LogP3.40
Rot. Bonds4

About [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2423567) has the molecular formula C21H15ClN4O4 and a molecular weight of 422.83 g/mol. Its IUPAC name is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2423567
Molecular FormulaC21H15ClN4O4
Molecular Weight422.83 g/mol
Exact Mass422.08
IUPAC Name[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(=O)n3c(nc2c1)CCC3
InChIInChI=1S/C21H15ClN4O4/c22-14-6-3-12(4-7-14)19-25-24-18(30-19)11-29-21(28)13-5-8-15-16(10-13)23-17-2-1-9-26(17)20(15)27/h3-8,10H,1-2,9,11H2
InChIKeyDKXGPEHNTWBNMV-UHFFFAOYSA-N
XLogP3.40
TPSA100.11 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.83
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2423567) is [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(OCc1nnc(-c2ccc(Cl)cc2)o1)c1ccc2c(=O)n3c(nc2c1)CCC3.
What is the InChIKey of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is DKXGPEHNTWBNMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15ClN4O4/c22-14-6-3-12(4-7-14)19-25-24-18(30-19)11-29-21(28)13-5-8-15-16(10-13)23-17-2-1-9-26(17)20(15)27/h3-8,10H,1-2,9,11H2.
What are the key properties of [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 422.83 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(4-chlorophenyl)-1,3,4-oxadiazol-2-yl]methyl 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2423567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).