2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol

C29H34FN7O3 — CID 171640527

IUPAC2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
SMILESOc1ccc2c(c1)C1(CC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCn4nncc4C3)c2CO1
InChIInChI=1S/C29H34FN7O3/c30-20-12-28(6-1-9-36(28)15-20)18-39-27-32-25-13-29(7-5-19-3-4-22(38)11-24(19)29)40-17-23(25)26(33-27)35-8-2-10-37-21(16-35)14-31-34-37/h3-4,11,14,20,38H,1-2,5-10,12-13,15-18H2
InChIKeyAIEHRQNGPHCLEO-UHFFFAOYSA-N
MW547.64 g/mol
LogP3.05
Rot. Bonds4

About 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol

2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol (PubChem CID 171640527) has the molecular formula C29H34FN7O3 and a molecular weight of 547.64 g/mol. Its IUPAC name is 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol.

Molecular Properties

Compound Name2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
PubChem CID171640527
Molecular FormulaC29H34FN7O3
Molecular Weight547.64 g/mol
Exact Mass547.27
IUPAC Name2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol
SMILESOc1ccc2c(c1)C1(CC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCn4nncc4C3)c2CO1
InChIInChI=1S/C29H34FN7O3/c30-20-12-28(6-1-9-36(28)15-20)18-39-27-32-25-13-29(7-5-19-3-4-22(38)11-24(19)29)40-17-23(25)26(33-27)35-8-2-10-37-21(16-35)14-31-34-37/h3-4,11,14,20,38H,1-2,5-10,12-13,15-18H2
InChIKeyAIEHRQNGPHCLEO-UHFFFAOYSA-N
XLogP3.05
TPSA101.66 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.64
LogP ≤ 53.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
The IUPAC name of 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol (CID 171640527) is 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol.
What is the SMILES notation for 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
The canonical SMILES for 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol is Oc1ccc2c(c1)C1(CC2)Cc2nc(OCC34CCCN3CC(F)C4)nc(N3CCCn4nncc4C3)c2CO1.
What is the InChIKey of 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
The InChIKey is AIEHRQNGPHCLEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34FN7O3/c30-20-12-28(6-1-9-36(28)15-20)18-39-27-32-25-13-29(7-5-19-3-4-22(38)11-24(19)29)40-17-23(25)26(33-27)35-8-2-10-37-21(16-35)14-31-34-37/h3-4,11,14,20,38H,1-2,5-10,12-13,15-18H2.
What are the key properties of 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol?
2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol has a molecular weight of 547.64 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-[(2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl)methoxy]-4'-(4,6,7,8-tetrahydrotriazolo[1,5-a][1,4]diazepin-5-yl)spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-5-ol is sourced from PubChem (CID 171640527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).