(4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

C32H32ClF2N7O2 — CID 170595060

About (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene

(4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (PubChem CID 170595060) has the molecular formula C32H32ClF2N7O2 and a molecular weight of 620.10 g/mol. Its IUPAC name is (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

Molecular Properties

• Compound Name: (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
• PubChem CID: 170595060
• Molecular Formula: C32H32ClF2N7O2
• Molecular Weight: 620.10 g/mol
• Exact Mass: 619.23
• IUPAC Name: (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene
• SMILES: C[C@@H]1Oc2nc(-c3cncc4cccc(Cl)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12
• InChI: InChI=1S/C32H32ClF2N7O2/c1-16-28-22-7-6-19(37-22)14-42(28)29-24-27(39-31(40-29)43-15-32-8-3-9-41(32)13-18(34)10-32)25(35)26(38-30(24)44-16)20-12-36-11-17-4-2-5-21(33)23(17)20/h2,4-5,11-12,16,18-19,22,28,37H,3,6-10,13-15H2,1H3/t16-,18+,19+,22-,28+,32-/m0/s1
• InChIKey: MYZVVHLSXOBHGW-GVYBFZNVSA-N
• XLogP: 5.08
• TPSA: 88.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	620.10
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

The IUPAC name of (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene (CID 170595060) is (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene.

What is the SMILES notation for (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

The canonical SMILES for (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is C[C@@H]1Oc2nc(-c3cncc4cccc(Cl)c34)c(F)c3nc(OC[C@@]45CCCN4C[C@H](F)C5)nc(c23)N2C[C@H]3CC[C@H](N3)[C@@H]12.

What is the InChIKey of (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

The InChIKey is MYZVVHLSXOBHGW-GVYBFZNVSA-N. The full InChI is InChI=1S/C32H32ClF2N7O2/c1-16-28-22-7-6-19(37-22)14-42(28)29-24-27(39-31(40-29)43-15-32-8-3-9-41(32)13-18(34)10-32)25(35)26(38-30(24)44-16)20-12-36-11-17-4-2-5-21(33)23(17)20/h2,4-5,11-12,16,18-19,22,28,37H,3,6-10,13-15H2,1H3/t16-,18+,19+,22-,28+,32-/m0/s1.

What are the key properties of (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene?

(4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene has a molecular weight of 620.10 g/mol, XLogP of 5.08, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for (4R,7S,8S,9S)-13-(5-chloroisoquinolin-4-yl)-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,12,16,18,20-pentazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaene is sourced from PubChem (CID 170595060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).