4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol

C29H36ClFN4O3 — CID 169145972

IUPAC4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol
SMILESOc1ccc(Cl)c2c1C1(CC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c2CO1
InChIInChI=1S/C29H36ClFN4O3/c30-22-6-7-24(36)25-20(22)8-10-29(25)15-23-21(17-38-29)26(34-11-3-1-2-4-12-34)33-27(32-23)37-18-28-9-5-13-35(28)16-19(31)14-28/h6-7,19,36H,1-5,8-18H2/t19-,28+,29?/m1/s1
InChIKeyNIDBJMZLFDAVJM-VYGPGJSPSA-N
MW543.08 g/mol
LogP5.09
Rot. Bonds4

About 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol

4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol (PubChem CID 169145972) has the molecular formula C29H36ClFN4O3 and a molecular weight of 543.08 g/mol. Its IUPAC name is 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol.

Molecular Properties

Compound Name4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol
PubChem CID169145972
Molecular FormulaC29H36ClFN4O3
Molecular Weight543.08 g/mol
Exact Mass542.25
IUPAC Name4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol
SMILESOc1ccc(Cl)c2c1C1(CC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c2CO1
InChIInChI=1S/C29H36ClFN4O3/c30-22-6-7-24(36)25-20(22)8-10-29(25)15-23-21(17-38-29)26(34-11-3-1-2-4-12-34)33-27(32-23)37-18-28-9-5-13-35(28)16-19(31)14-28/h6-7,19,36H,1-5,8-18H2/t19-,28+,29?/m1/s1
InChIKeyNIDBJMZLFDAVJM-VYGPGJSPSA-N
XLogP5.09
TPSA70.95 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.08
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol?
The IUPAC name of 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol (CID 169145972) is 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol.
What is the SMILES notation for 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol?
The canonical SMILES for 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol is Oc1ccc(Cl)c2c1C1(CC2)Cc2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc(N3CCCCCC3)c2CO1.
What is the InChIKey of 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol?
The InChIKey is NIDBJMZLFDAVJM-VYGPGJSPSA-N. The full InChI is InChI=1S/C29H36ClFN4O3/c30-22-6-7-24(36)25-20(22)8-10-29(25)15-23-21(17-38-29)26(34-11-3-1-2-4-12-34)33-27(32-23)37-18-28-9-5-13-35(28)16-19(31)14-28/h6-7,19,36H,1-5,8-18H2/t19-,28+,29?/m1/s1.
What are the key properties of 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol?
4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol has a molecular weight of 543.08 g/mol, XLogP of 5.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]spiro[1,2-dihydroindene-3,7'-5,8-dihydropyrano[4,3-d]pyrimidine]-4-ol is sourced from PubChem (CID 169145972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).