1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione

C18H22FN3O4 — CID 90926923

IUPAC1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
SMILESCOCc1c(N2CCC(CO)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C18H22FN3O4/c1-26-9-13-15-12(17(24)20-18(25)22(15)11-2-3-11)6-14(19)16(13)21-5-4-10(7-21)8-23/h6,10-11,23H,2-5,7-9H2,1H3,(H,20,24,25)
InChIKeyUEZLXLGMPBUEAS-UHFFFAOYSA-N
MW363.39 g/mol
LogP1.13
Rot. Bonds5

About 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione

1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione (PubChem CID 90926923) has the molecular formula C18H22FN3O4 and a molecular weight of 363.39 g/mol. Its IUPAC name is 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione.

Molecular Properties

Compound Name1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
PubChem CID90926923
Molecular FormulaC18H22FN3O4
Molecular Weight363.39 g/mol
Exact Mass363.16
IUPAC Name1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione
SMILESCOCc1c(N2CCC(CO)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12
InChIInChI=1S/C18H22FN3O4/c1-26-9-13-15-12(17(24)20-18(25)22(15)11-2-3-11)6-14(19)16(13)21-5-4-10(7-21)8-23/h6,10-11,23H,2-5,7-9H2,1H3,(H,20,24,25)
InChIKeyUEZLXLGMPBUEAS-UHFFFAOYSA-N
XLogP1.13
TPSA87.56 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.39
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione?
The IUPAC name of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione (CID 90926923) is 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione.
What is the SMILES notation for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione?
The canonical SMILES for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione is COCc1c(N2CCC(CO)C2)c(F)cc2c(=O)[nH]c(=O)n(C3CC3)c12.
What is the InChIKey of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione?
The InChIKey is UEZLXLGMPBUEAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O4/c1-26-9-13-15-12(17(24)20-18(25)22(15)11-2-3-11)6-14(19)16(13)21-5-4-10(7-21)8-23/h6,10-11,23H,2-5,7-9H2,1H3,(H,20,24,25).
What are the key properties of 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione?
1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione has a molecular weight of 363.39 g/mol, XLogP of 1.13, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopropyl-6-fluoro-7-[3-(hydroxymethyl)pyrrolidin-1-yl]-8-(methoxymethyl)quinazoline-2,4-dione is sourced from PubChem (CID 90926923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).