6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline

C26H30BrF2N5O2 — CID 169202104

IUPAC6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
SMILESCCN1CC2N(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c(F)c(Br)c5c(c34)COC5)C3CCC321
InChIInChI=1S/C26H30BrF2N5O2/c1-2-32-10-18-26(32)6-4-17(26)34(18)23-19-15-11-35-12-16(15)20(27)21(29)22(19)30-24(31-23)36-13-25-5-3-7-33(25)9-14(28)8-25/h14,17-18H,2-13H2,1H3/t14?,17?,18?,25-,26?/m0/s1
InChIKeyYCMPXMZTBYIJRU-BRVNZKFXSA-N
MW562.46 g/mol
LogP3.94
Rot. Bonds5

About 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline

6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline (PubChem CID 169202104) has the molecular formula C26H30BrF2N5O2 and a molecular weight of 562.46 g/mol. Its IUPAC name is 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(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-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
PubChem CID169202104
Molecular FormulaC26H30BrF2N5O2
Molecular Weight562.46 g/mol
Exact Mass561.16
IUPAC Name6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline
SMILESCCN1CC2N(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c(F)c(Br)c5c(c34)COC5)C3CCC321
InChIInChI=1S/C26H30BrF2N5O2/c1-2-32-10-18-26(32)6-4-17(26)34(18)23-19-15-11-35-12-16(15)20(27)21(29)22(19)30-24(31-23)36-13-25-5-3-7-33(25)9-14(28)8-25/h14,17-18H,2-13H2,1H3/t14?,17?,18?,25-,26?/m0/s1
InChIKeyYCMPXMZTBYIJRU-BRVNZKFXSA-N
XLogP3.94
TPSA53.96 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.46
LogP ≤ 53.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(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-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline (CID 169202104) is 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(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-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(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-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline is CCN1CC2N(c3nc(OC[C@@]45CCCN4CC(F)C5)nc4c(F)c(Br)c5c(c34)COC5)C3CCC321.
What is the InChIKey of 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline?
The InChIKey is YCMPXMZTBYIJRU-BRVNZKFXSA-N. The full InChI is InChI=1S/C26H30BrF2N5O2/c1-2-32-10-18-26(32)6-4-17(26)34(18)23-19-15-11-35-12-16(15)20(27)21(29)22(19)30-24(31-23)36-13-25-5-3-7-33(25)9-14(28)8-25/h14,17-18H,2-13H2,1H3/t14?,17?,18?,25-,26?/m0/s1.
What are the key properties of 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-7,9-dihydrofuro[3,4-f]quinazoline?
6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(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 562.46 g/mol, XLogP of 3.94, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-1-(2-ethyl-2,5-diazatricyclo[4.2.0.01,4]octan-5-yl)-5-fluoro-3-[[(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 169202104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).