6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline

C18H18BrF2N3O2 — CID 169201941

IUPAC6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
SMILESFc1c(Br)c2c(c3cnc(OC[C@@]45CCCN4C[C@H](F)C5)nc13)COC2
InChIInChI=1S/C18H18BrF2N3O2/c19-14-13-8-25-7-12(13)11-5-22-17(23-16(11)15(14)21)26-9-18-2-1-3-24(18)6-10(20)4-18/h5,10H,1-4,6-9H2/t10-,18+/m1/s1
InChIKeyXGRUSCQHZUQNMK-MGNBDDOMSA-N
MW426.26 g/mol
LogP3.52
Rot. Bonds3

About 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline

6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline (PubChem CID 169201941) has the molecular formula C18H18BrF2N3O2 and a molecular weight of 426.26 g/mol. Its IUPAC name is 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline.

Molecular Properties

Compound Name6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
PubChem CID169201941
Molecular FormulaC18H18BrF2N3O2
Molecular Weight426.26 g/mol
Exact Mass425.06
IUPAC Name6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
SMILESFc1c(Br)c2c(c3cnc(OC[C@@]45CCCN4C[C@H](F)C5)nc13)COC2
InChIInChI=1S/C18H18BrF2N3O2/c19-14-13-8-25-7-12(13)11-5-22-17(23-16(11)15(14)21)26-9-18-2-1-3-24(18)6-10(20)4-18/h5,10H,1-4,6-9H2/t10-,18+/m1/s1
InChIKeyXGRUSCQHZUQNMK-MGNBDDOMSA-N
XLogP3.52
TPSA47.48 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.26
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline?
The IUPAC name of 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline (CID 169201941) is 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline.
What is the SMILES notation for 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline?
The canonical SMILES for 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline is Fc1c(Br)c2c(c3cnc(OC[C@@]45CCCN4C[C@H](F)C5)nc13)COC2.
What is the InChIKey of 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline?
The InChIKey is XGRUSCQHZUQNMK-MGNBDDOMSA-N. The full InChI is InChI=1S/C18H18BrF2N3O2/c19-14-13-8-25-7-12(13)11-5-22-17(23-16(11)15(14)21)26-9-18-2-1-3-24(18)6-10(20)4-18/h5,10H,1-4,6-9H2/t10-,18+/m1/s1.
What are the key properties of 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline?
6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline has a molecular weight of 426.26 g/mol, XLogP of 3.52, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-5-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline is sourced from PubChem (CID 169201941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).