4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine

C33H33F2N9O2 — CID 171756866

About 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine (PubChem CID 171756866) has the molecular formula C33H33F2N9O2 and a molecular weight of 625.68 g/mol. Its IUPAC name is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine.

Molecular Properties

• Compound Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine
• PubChem CID: 171756866
• Molecular Formula: C33H33F2N9O2
• Molecular Weight: 625.68 g/mol
• Exact Mass: 625.27
• IUPAC Name: 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine
• SMILES: C[C@H](c1cccnc1N)N1CCOc2nc(-c3cc(N)nc4ccccc34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
• InChI: InChI=1S/C33H33F2N9O2/c1-18(20-7-4-10-38-29(20)37)44-12-13-45-31-25-28(26(35)27(40-31)22-14-24(36)39-23-8-3-2-6-21(22)23)41-32(42-30(25)44)46-17-33-9-5-11-43(33)16-19(34)15-33/h2-4,6-8,10,14,18-19H,5,9,11-13,15-17H2,1H3,(H2,36,39)(H2,37,38)/t18-,19-,33+/m1/s1
• InChIKey: YTZZGZQKOQTFAX-OKZYMOFSSA-N
• XLogP: 4.85
• TPSA: 141.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.68
LogP ≤ 5	4.85
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine?

The IUPAC name of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine (CID 171756866) is 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine.

What is the SMILES notation for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine?

The canonical SMILES for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine is C[C@H](c1cccnc1N)N1CCOc2nc(-c3cc(N)nc4ccccc34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.

What is the InChIKey of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine?

The InChIKey is YTZZGZQKOQTFAX-OKZYMOFSSA-N. The full InChI is InChI=1S/C33H33F2N9O2/c1-18(20-7-4-10-38-29(20)37)44-12-13-45-31-25-28(26(35)27(40-31)22-14-24(36)39-23-8-3-2-6-21(22)23)41-32(42-30(25)44)46-17-33-9-5-11-43(33)16-19(34)15-33/h2-4,6-8,10,14,18-19H,5,9,11-13,15-17H2,1H3,(H2,36,39)(H2,37,38)/t18-,19-,33+/m1/s1.

What are the key properties of 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine?

4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine has a molecular weight of 625.68 g/mol, XLogP of 4.85, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[13-[(1R)-1-(2-amino-3-pyridinyl)ethyl]-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,8,13-tetrazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]quinolin-2-amine is sourced from PubChem (CID 171756866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).