1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine

C32H38Cl2FN7O2 — CID 169145418

About 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine

1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine (PubChem CID 169145418) has the molecular formula C32H38Cl2FN7O2 and a molecular weight of 642.61 g/mol. Its IUPAC name is 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine.

Molecular Properties

• Compound Name: 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
• PubChem CID: 169145418
• Molecular Formula: C32H38Cl2FN7O2
• Molecular Weight: 642.61 g/mol
• Exact Mass: 641.24
• IUPAC Name: 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine
• SMILES: CNCc1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3CC(F)C4)nc3c1CO[C@@]1(CCc4c(Cl)cccc41)C3)CCC2
• InChI: InChI=1S/C32H38Cl2FN7O2/c1-36-15-26-28(34)27-17-40(10-4-12-42(27)39-26)29-22-18-44-32(9-7-21-23(32)5-2-6-24(21)33)14-25(22)37-30(38-29)43-19-31-8-3-11-41(31)16-20(35)13-31/h2,5-6,20,36H,3-4,7-19H2,1H3/t20?,31-,32-/m0/s1
• InChIKey: FGZGAVUTRFXMAX-MNJRINIASA-N
• XLogP: 4.98
• TPSA: 80.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	642.61
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?

The IUPAC name of 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine (CID 169145418) is 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine.

What is the SMILES notation for 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?

The canonical SMILES for 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine is CNCc1nn2c(c1Cl)CN(c1nc(OC[C@@]34CCCN3CC(F)C4)nc3c1CO[C@@]1(CCc4c(Cl)cccc41)C3)CCC2.

What is the InChIKey of 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?

The InChIKey is FGZGAVUTRFXMAX-MNJRINIASA-N. The full InChI is InChI=1S/C32H38Cl2FN7O2/c1-36-15-26-28(34)27-17-40(10-4-12-42(27)39-26)29-22-18-44-32(9-7-21-23(32)5-2-6-24(21)33)14-25(22)37-30(38-29)43-19-31-8-3-11-41(31)16-20(35)13-31/h2,5-6,20,36H,3-4,7-19H2,1H3/t20?,31-,32-/m0/s1.

What are the key properties of 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine?

1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine has a molecular weight of 642.61 g/mol, XLogP of 4.98, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-chloro-5-[(3S)-7-chloro-2'-[[(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]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepin-2-yl]-N-methylmethanamine is sourced from PubChem (CID 169145418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).