2-[1-[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'-yl]azepan-4-yl]acetonitrile

C31H37ClFN5O2 — CID 169145562

IUPAC2-[1-[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'-yl]azepan-4-yl]acetonitrile
SMILESN#CCC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)CC1
InChIInChI=1S/C31H37ClFN5O2/c32-26-6-1-5-25-23(26)7-11-31(25)17-27-24(19-40-31)28(37-13-2-4-21(8-12-34)9-15-37)36-29(35-27)39-20-30-10-3-14-38(30)18-22(33)16-30/h1,5-6,21-22H,2-4,7-11,13-20H2/t21?,22-,30+,31?/m1/s1
InChIKeyIDIKKDFIUMYXMO-DWKXONKZSA-N
MW566.12 g/mol
LogP5.52
Rot. Bonds5

About 2-[1-[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'-yl]azepan-4-yl]acetonitrile

2-[1-[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'-yl]azepan-4-yl]acetonitrile (PubChem CID 169145562) has the molecular formula C31H37ClFN5O2 and a molecular weight of 566.12 g/mol. Its IUPAC name is 2-[1-[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'-yl]azepan-4-yl]acetonitrile.

Molecular Properties

Compound Name2-[1-[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'-yl]azepan-4-yl]acetonitrile
PubChem CID169145562
Molecular FormulaC31H37ClFN5O2
Molecular Weight566.12 g/mol
Exact Mass565.26
IUPAC Name2-[1-[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'-yl]azepan-4-yl]acetonitrile
SMILESN#CCC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)CC1
InChIInChI=1S/C31H37ClFN5O2/c32-26-6-1-5-25-23(26)7-11-31(25)17-27-24(19-40-31)28(37-13-2-4-21(8-12-34)9-15-37)36-29(35-27)39-20-30-10-3-14-38(30)18-22(33)16-30/h1,5-6,21-22H,2-4,7-11,13-20H2/t21?,22-,30+,31?/m1/s1
InChIKeyIDIKKDFIUMYXMO-DWKXONKZSA-N
XLogP5.52
TPSA74.51 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500566.12
LogP ≤ 55.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 2-[1-[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'-yl]azepan-4-yl]acetonitrile with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[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'-yl]azepan-4-yl]acetonitrile?
The IUPAC name of 2-[1-[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'-yl]azepan-4-yl]acetonitrile (CID 169145562) is 2-[1-[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'-yl]azepan-4-yl]acetonitrile.
What is the SMILES notation for 2-[1-[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'-yl]azepan-4-yl]acetonitrile?
The canonical SMILES for 2-[1-[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'-yl]azepan-4-yl]acetonitrile is N#CCC1CCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2COC2(CCc4c(Cl)cccc42)C3)CC1.
What is the InChIKey of 2-[1-[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'-yl]azepan-4-yl]acetonitrile?
The InChIKey is IDIKKDFIUMYXMO-DWKXONKZSA-N. The full InChI is InChI=1S/C31H37ClFN5O2/c32-26-6-1-5-25-23(26)7-11-31(25)17-27-24(19-40-31)28(37-13-2-4-21(8-12-34)9-15-37)36-29(35-27)39-20-30-10-3-14-38(30)18-22(33)16-30/h1,5-6,21-22H,2-4,7-11,13-20H2/t21?,22-,30+,31?/m1/s1.
What are the key properties of 2-[1-[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'-yl]azepan-4-yl]acetonitrile?
2-[1-[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'-yl]azepan-4-yl]acetonitrile has a molecular weight of 566.12 g/mol, XLogP of 5.52, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[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'-yl]azepan-4-yl]acetonitrile is sourced from PubChem (CID 169145562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).