[(3R)-1-[(3S)-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-3-yl]cyanamide

C30H36ClFN6O2 — CID 170422841

IUPAC[(3R)-1-[(3S)-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-3-yl]cyanamide
SMILESN#CN[C@@H]1CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C30H36ClFN6O2/c31-25-7-3-6-24-22(25)8-10-30(24)14-26-23(17-40-30)27(37-11-2-1-5-21(16-37)34-19-33)36-28(35-26)39-18-29-9-4-12-38(29)15-20(32)13-29/h3,6-7,20-21,34H,1-2,4-5,8-18H2/t20-,21-,29+,30+/m1/s1
InChIKeyNGXOFVYCYFWOSR-YFGXVBGTSA-N
MW567.11 g/mol
LogP4.43
Rot. Bonds5

About [(3R)-1-[(3S)-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-3-yl]cyanamide

[(3R)-1-[(3S)-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-3-yl]cyanamide (PubChem CID 170422841) has the molecular formula C30H36ClFN6O2 and a molecular weight of 567.11 g/mol. Its IUPAC name is [(3R)-1-[(3S)-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-3-yl]cyanamide.

Molecular Properties

Compound Name[(3R)-1-[(3S)-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-3-yl]cyanamide
PubChem CID170422841
Molecular FormulaC30H36ClFN6O2
Molecular Weight567.11 g/mol
Exact Mass566.26
IUPAC Name[(3R)-1-[(3S)-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-3-yl]cyanamide
SMILESN#CN[C@@H]1CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1
InChIInChI=1S/C30H36ClFN6O2/c31-25-7-3-6-24-22(25)8-10-30(24)14-26-23(17-40-30)27(37-11-2-1-5-21(16-37)34-19-33)36-28(35-26)39-18-29-9-4-12-38(29)15-20(32)13-29/h3,6-7,20-21,34H,1-2,4-5,8-18H2/t20-,21-,29+,30+/m1/s1
InChIKeyNGXOFVYCYFWOSR-YFGXVBGTSA-N
XLogP4.43
TPSA86.54 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500567.11
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}, {'alert_name': 'enamine', 'substructure': 'N/A'}

Analyze [(3R)-1-[(3S)-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-3-yl]cyanamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(3R)-1-[(3S)-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-3-yl]cyanamide?
The IUPAC name of [(3R)-1-[(3S)-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-3-yl]cyanamide (CID 170422841) is [(3R)-1-[(3S)-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-3-yl]cyanamide.
What is the SMILES notation for [(3R)-1-[(3S)-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-3-yl]cyanamide?
The canonical SMILES for [(3R)-1-[(3S)-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-3-yl]cyanamide is N#CN[C@@H]1CCCCN(c2nc(OC[C@@]34CCCN3C[C@H](F)C4)nc3c2CO[C@@]2(CCc4c(Cl)cccc42)C3)C1.
What is the InChIKey of [(3R)-1-[(3S)-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-3-yl]cyanamide?
The InChIKey is NGXOFVYCYFWOSR-YFGXVBGTSA-N. The full InChI is InChI=1S/C30H36ClFN6O2/c31-25-7-3-6-24-22(25)8-10-30(24)14-26-23(17-40-30)27(37-11-2-1-5-21(16-37)34-19-33)36-28(35-26)39-18-29-9-4-12-38(29)15-20(32)13-29/h3,6-7,20-21,34H,1-2,4-5,8-18H2/t20-,21-,29+,30+/m1/s1.
What are the key properties of [(3R)-1-[(3S)-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-3-yl]cyanamide?
[(3R)-1-[(3S)-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-3-yl]cyanamide has a molecular weight of 567.11 g/mol, XLogP of 4.43, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-1-[(3S)-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-3-yl]cyanamide is sourced from PubChem (CID 170422841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).