4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol

C34H32ClFN6O3 — CID 170649703

About 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol

4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol (PubChem CID 170649703) has the molecular formula C34H32ClFN6O3 and a molecular weight of 627.12 g/mol. Its IUPAC name is 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol.

Molecular Properties

• Compound Name: 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol
• PubChem CID: 170649703
• Molecular Formula: C34H32ClFN6O3
• Molecular Weight: 627.12 g/mol
• Exact Mass: 626.22
• IUPAC Name: 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol
• SMILES: Nc1ncccc1CN1CCOc2c(Cl)c(-c3cc(O)cc4ccccc34)cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
• InChI: InChI=1S/C34H32ClFN6O3/c35-29-26(25-14-23(43)13-20-5-1-2-7-24(20)25)15-27-28-30(29)44-12-11-41(17-21-6-3-9-38-31(21)37)32(28)40-33(39-27)45-19-34-8-4-10-42(34)18-22(36)16-34/h1-3,5-7,9,13-15,22,43H,4,8,10-12,16-19H2,(H2,37,38)/t22-,34+/m1/s1
• InChIKey: JCCIMCNFXINHHC-JXNPFXPLSA-N
• XLogP: 6.14
• TPSA: 109.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	627.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol?

The IUPAC name of 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol (CID 170649703) is 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol.

What is the SMILES notation for 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol?

The canonical SMILES for 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol is Nc1ncccc1CN1CCOc2c(Cl)c(-c3cc(O)cc4ccccc34)cc3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.

What is the InChIKey of 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol?

The InChIKey is JCCIMCNFXINHHC-JXNPFXPLSA-N. The full InChI is InChI=1S/C34H32ClFN6O3/c35-29-26(25-14-23(43)13-20-5-1-2-7-24(20)25)15-27-28-30(29)44-12-11-41(17-21-6-3-9-38-31(21)37)32(28)40-33(39-27)45-19-34-8-4-10-42(34)18-22(36)16-34/h1-3,5-7,9,13-15,22,43H,4,8,10-12,16-19H2,(H2,37,38)/t22-,34+/m1/s1.

What are the key properties of 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol?

4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol has a molecular weight of 627.12 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(2-amino-3-pyridinyl)methyl]-8-chloro-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-7-yl]naphthalen-2-ol is sourced from PubChem (CID 170649703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).