3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine

C33H31ClF2N8O2 — CID 171756901

IUPAC3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine
SMILESC[C@H](c1cccnc1N)N1CCOc2nc(-c3cncc4cccc(Cl)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
InChIInChI=1S/C33H31ClF2N8O2/c1-18(21-6-3-9-39-29(21)37)44-11-12-45-31-25-28(26(36)27(40-31)22-15-38-14-19-5-2-7-23(34)24(19)22)41-32(42-30(25)44)46-17-33-8-4-10-43(33)16-20(35)13-33/h2-3,5-7,9,14-15,18,20H,4,8,10-13,16-17H2,1H3,(H2,37,39)/t18-,20-,33+/m1/s1
InChIKeyQNJFYMORVLETIT-QZNUFANNSA-N
MW645.11 g/mol
LogP5.92
Rot. Bonds6

About 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine

3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine (PubChem CID 171756901) has the molecular formula C33H31ClF2N8O2 and a molecular weight of 645.11 g/mol. Its IUPAC name is 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine.

Molecular Properties

Compound Name3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine
PubChem CID171756901
Molecular FormulaC33H31ClF2N8O2
Molecular Weight645.11 g/mol
Exact Mass644.22
IUPAC Name3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine
SMILESC[C@H](c1cccnc1N)N1CCOc2nc(-c3cncc4cccc(Cl)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23
InChIInChI=1S/C33H31ClF2N8O2/c1-18(21-6-3-9-39-29(21)37)44-11-12-45-31-25-28(26(36)27(40-31)22-15-38-14-19-5-2-7-23(34)24(19)22)41-32(42-30(25)44)46-17-33-8-4-10-43(33)16-20(35)13-33/h2-3,5-7,9,14-15,18,20H,4,8,10-13,16-17H2,1H3,(H2,37,39)/t18-,20-,33+/m1/s1
InChIKeyQNJFYMORVLETIT-QZNUFANNSA-N
XLogP5.92
TPSA115.41 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.11
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine?
The IUPAC name of 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine (CID 171756901) is 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine.
What is the SMILES notation for 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine?
The canonical SMILES for 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine is C[C@H](c1cccnc1N)N1CCOc2nc(-c3cncc4cccc(Cl)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc1c23.
What is the InChIKey of 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine?
The InChIKey is QNJFYMORVLETIT-QZNUFANNSA-N. The full InChI is InChI=1S/C33H31ClF2N8O2/c1-18(21-6-3-9-39-29(21)37)44-11-12-45-31-25-28(26(36)27(40-31)22-15-38-14-19-5-2-7-23(34)24(19)22)41-32(42-30(25)44)46-17-33-8-4-10-43(33)16-20(35)13-33/h2-3,5-7,9,14-15,18,20H,4,8,10-13,16-17H2,1H3,(H2,37,39)/t18-,20-,33+/m1/s1.
What are the key properties of 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine?
3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine has a molecular weight of 645.11 g/mol, XLogP of 5.92, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R)-1-[7-(5-chloroisoquinolin-4-yl)-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-13-yl]ethyl]pyridin-2-amine is sourced from PubChem (CID 171756901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).