[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C23H20F2N4O4 — CID 42886386

IUPAC[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H20F2N4O4/c1-2-27-20(31)14-7-3-5-9-16(14)29-19(30)11-12-23(27,29)21(32)33-13-18-26-15-8-4-6-10-17(15)28(18)22(24)25/h3-10,22H,2,11-13H2,1H3
InChIKeyHJNZJAXZMCKIPV-UHFFFAOYSA-N
MW454.43 g/mol
LogP3.47
Rot. Bonds5

About [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 42886386) has the molecular formula C23H20F2N4O4 and a molecular weight of 454.43 g/mol. Its IUPAC name is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID42886386
Molecular FormulaC23H20F2N4O4
Molecular Weight454.43 g/mol
Exact Mass454.15
IUPAC Name[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nc2ccccc2n1C(F)F
InChIInChI=1S/C23H20F2N4O4/c1-2-27-20(31)14-7-3-5-9-16(14)29-19(30)11-12-23(27,29)21(32)33-13-18-26-15-8-4-6-10-17(15)28(18)22(24)25/h3-10,22H,2,11-13H2,1H3
InChIKeyHJNZJAXZMCKIPV-UHFFFAOYSA-N
XLogP3.47
TPSA84.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.43
LogP ≤ 53.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 42886386) is [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is CCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1nc2ccccc2n1C(F)F.
What is the InChIKey of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is HJNZJAXZMCKIPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20F2N4O4/c1-2-27-20(31)14-7-3-5-9-16(14)29-19(30)11-12-23(27,29)21(32)33-13-18-26-15-8-4-6-10-17(15)28(18)22(24)25/h3-10,22H,2,11-13H2,1H3.
What are the key properties of [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
[1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 454.43 g/mol, XLogP of 3.47, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(difluoromethyl)benzimidazol-2-yl]methyl 4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 42886386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).