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

C30H39ClFN5O — CID 169145673

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

(3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine] (PubChem CID 169145673) has the molecular formula C30H39ClFN5O and a molecular weight of 540.13 g/mol. Its IUPAC name is (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine].

Molecular Properties

• Compound Name: (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
• PubChem CID: 169145673
• Molecular Formula: C30H39ClFN5O
• Molecular Weight: 540.13 g/mol
• Exact Mass: 539.28
• IUPAC Name: (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]
• SMILES: CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCCCC2)C[C@]12CCc1c(Cl)cccc12
• InChI: InChI=1S/C30H39ClFN5O/c1-35-19-23-26(17-30(35)12-10-22-24(30)8-6-9-25(22)31)33-28(34-27(23)36-13-4-2-3-5-14-36)38-20-29-11-7-15-37(29)18-21(32)16-29/h6,8-9,21H,2-5,7,10-20H2,1H3/t21-,29+,30+/m1/s1
• InChIKey: DDAOACFZLMKOLW-RIGQTMPJSA-N
• XLogP: 5.30
• TPSA: 44.73 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.13
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

The IUPAC name of (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine] (CID 169145673) is (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine].

What is the SMILES notation for (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

The canonical SMILES for (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine] is CN1Cc2c(nc(OC[C@@]34CCCN3C[C@H](F)C4)nc2N2CCCCCC2)C[C@]12CCc1c(Cl)cccc12.

What is the InChIKey of (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

The InChIKey is DDAOACFZLMKOLW-RIGQTMPJSA-N. The full InChI is InChI=1S/C30H39ClFN5O/c1-35-19-23-26(17-30(35)12-10-22-24(30)8-6-9-25(22)31)33-28(34-27(23)36-13-4-2-3-5-14-36)38-20-29-11-7-15-37(29)18-21(32)16-29/h6,8-9,21H,2-5,7,10-20H2,1H3/t21-,29+,30+/m1/s1.

What are the key properties of (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine]?

(3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine] has a molecular weight of 540.13 g/mol, XLogP of 5.30, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (3S)-4'-(azepan-1-yl)-7-chloro-2'-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-6'-methylspiro[1,2-dihydroindene-3,7'-5,8-dihydropyrido[4,3-d]pyrimidine] is sourced from PubChem (CID 169145673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).