3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine

C33H34ClFN6O2 — CID 165405710

About 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine

3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine (PubChem CID 165405710) has the molecular formula C33H34ClFN6O2 and a molecular weight of 601.13 g/mol. Its IUPAC name is 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine.

Molecular Properties

• Compound Name: 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine
• PubChem CID: 165405710
• Molecular Formula: C33H34ClFN6O2
• Molecular Weight: 601.13 g/mol
• Exact Mass: 600.24
• IUPAC Name: 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine
• SMILES: Nc1ncccc1CN1CCOc2c(Cl)c(-c3cccc4c3CCC4)cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
• InChI: InChI=1S/C33H34ClFN6O2/c34-28-25(24-9-2-6-20-5-1-8-23(20)24)15-26-27-29(28)42-14-13-40(17-21-7-3-11-37-30(21)36)31(27)39-32(38-26)43-19-33-10-4-12-41(33)18-22(35)16-33/h2-3,6-7,9,11,15,22H,1,4-5,8,10,12-14,16-19H2,(H2,36,37)/t22-,33+/m1/s1
• InChIKey: DLYYOTRVUJVKMH-NBLPZQPVSA-N
• XLogP: 5.77
• TPSA: 89.63 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.13
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine?

The IUPAC name of 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine (CID 165405710) is 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine.

What is the SMILES notation for 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine?

The canonical SMILES for 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine is Nc1ncccc1CN1CCOc2c(Cl)c(-c3cccc4c3CCC4)cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.

What is the InChIKey of 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine?

The InChIKey is DLYYOTRVUJVKMH-NBLPZQPVSA-N. The full InChI is InChI=1S/C33H34ClFN6O2/c34-28-25(24-9-2-6-20-5-1-8-23(20)24)15-26-27-29(28)42-14-13-40(17-21-7-3-11-37-30(21)36)31(27)39-32(38-26)43-19-33-10-4-12-41(33)18-22(35)16-33/h2-3,6-7,9,11,15,22H,1,4-5,8,10,12-14,16-19H2,(H2,36,37)/t22-,33+/m1/s1.

What are the key properties of 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine?

3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine has a molecular weight of 601.13 g/mol, XLogP of 5.77, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[8-chloro-7-(2,3-dihydro-1H-inden-4-yl)-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-13-yl]methyl]pyridin-2-amine is sourced from PubChem (CID 165405710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).