[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

C21H16F2N2O5 — CID 2539320

IUPAC[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H16F2N2O5/c22-21(23)30-14-6-3-12(4-7-14)17(26)11-29-20(28)13-5-8-15-16(10-13)24-18-2-1-9-25(18)19(15)27/h3-8,10,21H,1-2,9,11H2
InChIKeySSPIPONGRLUWKV-UHFFFAOYSA-N
MW414.36 g/mol
LogP2.98
Rot. Bonds6

About [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate

[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (PubChem CID 2539320) has the molecular formula C21H16F2N2O5 and a molecular weight of 414.36 g/mol. Its IUPAC name is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
PubChem CID2539320
Molecular FormulaC21H16F2N2O5
Molecular Weight414.36 g/mol
Exact Mass414.10
IUPAC Name[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate
SMILESO=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(OC(F)F)cc1
InChIInChI=1S/C21H16F2N2O5/c22-21(23)30-14-6-3-12(4-7-14)17(26)11-29-20(28)13-5-8-15-16(10-13)24-18-2-1-9-25(18)19(15)27/h3-8,10,21H,1-2,9,11H2
InChIKeySSPIPONGRLUWKV-UHFFFAOYSA-N
XLogP2.98
TPSA87.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.36
LogP ≤ 52.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The IUPAC name of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate (CID 2539320) is [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The canonical SMILES for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is O=C(COC(=O)c1ccc2c(=O)n3c(nc2c1)CCC3)c1ccc(OC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
The InChIKey is SSPIPONGRLUWKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F2N2O5/c22-21(23)30-14-6-3-12(4-7-14)17(26)11-29-20(28)13-5-8-15-16(10-13)24-18-2-1-9-25(18)19(15)27/h3-8,10,21H,1-2,9,11H2.
What are the key properties of [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate?
[2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate has a molecular weight of 414.36 g/mol, XLogP of 2.98, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethoxy)phenyl]-2-oxoethyl] 9-oxo-2,3-dihydro-1H-pyrrolo[2,1-b]quinazoline-6-carboxylate is sourced from PubChem (CID 2539320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).