(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

C22H21FN2O5 — CID 46612091

IUPAC(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCOCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1ccccc1F
InChIInChI=1S/C22H21FN2O5/c1-29-13-12-24-20(27)16-7-3-5-9-18(16)25-19(26)10-11-22(24,25)21(28)30-14-15-6-2-4-8-17(15)23/h2-9H,10-14H2,1H3
InChIKeyZYIWEQZSPBWYBP-UHFFFAOYSA-N
MW412.42 g/mol
LogP2.49
Rot. Bonds6

About (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate

(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (PubChem CID 46612091) has the molecular formula C22H21FN2O5 and a molecular weight of 412.42 g/mol. Its IUPAC name is (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.

Molecular Properties

Compound Name(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
PubChem CID46612091
Molecular FormulaC22H21FN2O5
Molecular Weight412.42 g/mol
Exact Mass412.14
IUPAC Name(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
SMILESCOCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1ccccc1F
InChIInChI=1S/C22H21FN2O5/c1-29-13-12-24-20(27)16-7-3-5-9-18(16)25-19(26)10-11-22(24,25)21(28)30-14-15-6-2-4-8-17(15)23/h2-9H,10-14H2,1H3
InChIKeyZYIWEQZSPBWYBP-UHFFFAOYSA-N
XLogP2.49
TPSA76.15 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.42
LogP ≤ 52.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2,3-difluorophenyl)methyl (3aR)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477734
(2,3-difluorophenyl)methyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 9477733
2-benzoyloxyethyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 43056487
[(E)-3-phenylprop-2-enyl] (3aS)-4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8551841
[2-(2-fluorophenyl)-2-oxoethyl] (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510233
[2-(3-methyl-1-benzothiophen-2-yl)-2-oxoethyl] 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 55444816
2-oxopropyl (3aS)-4-ethyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8510188
(2-bromo-4-fluorophenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 24599001
(2-methoxy-2-oxoethyl) (3aS)-4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 26288404
[2-oxo-2-(2-oxopyrrolidin-1-yl)ethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667962
(4-methoxyphenyl)methyl 4-methyl-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 16579033
[2-(2-methylpropylamino)-2-oxoethyl] (3aS)-1,5-dioxo-4-propyl-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate
CID 8667955

Frequently Asked Questions

What is the IUPAC name of (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The IUPAC name of (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate (CID 46612091) is (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate.
What is the SMILES notation for (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The canonical SMILES for (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is COCCN1C(=O)c2ccccc2N2C(=O)CCC12C(=O)OCc1ccccc1F.
What is the InChIKey of (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
The InChIKey is ZYIWEQZSPBWYBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O5/c1-29-13-12-24-20(27)16-7-3-5-9-18(16)25-19(26)10-11-22(24,25)21(28)30-14-15-6-2-4-8-17(15)23/h2-9H,10-14H2,1H3.
What are the key properties of (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate?
(2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate has a molecular weight of 412.42 g/mol, XLogP of 2.49, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-fluorophenyl)methyl 4-(2-methoxyethyl)-1,5-dioxo-2,3-dihydropyrrolo[1,2-a]quinazoline-3a-carboxylate is sourced from PubChem (CID 46612091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).