1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine

C36H35F4N7O — CID 176939321

About 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine

1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine (PubChem CID 176939321) has the molecular formula C36H35F4N7O and a molecular weight of 657.72 g/mol. Its IUPAC name is 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine.

Molecular Properties

• Compound Name: 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine
• PubChem CID: 176939321
• Molecular Formula: C36H35F4N7O
• Molecular Weight: 657.72 g/mol
• Exact Mass: 657.28
• IUPAC Name: 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine
• SMILES: C#Cc1c(F)ccc2cc(N)nc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)C3CCC4)c12
• InChI: InChI=1S/C36H35F4N7O/c1-2-21-23(38)9-7-18-13-26(41)43-32(27(18)21)29-30(39)22-5-3-6-25-24-10-8-20(42-24)16-47(25)34-28(22)33(31(29)40)44-35(45-34)48-17-36-11-4-12-46(36)15-19(37)14-36/h1,7,9,13,19-20,24-25,42H,3-6,8,10-12,14-17H2,(H2,41,43)/t19-,20-,24+,25?,36+/m1/s1
• InChIKey: AYTCAXIPSRAVAV-BACJYEAXSA-N
• XLogP: 5.43
• TPSA: 92.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.72
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine?

The IUPAC name of 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine (CID 176939321) is 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine.

What is the SMILES notation for 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine?

The canonical SMILES for 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine is C#Cc1c(F)ccc2cc(N)nc(-c3c(F)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)C3CCC4)c12.

What is the InChIKey of 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine?

The InChIKey is AYTCAXIPSRAVAV-BACJYEAXSA-N. The full InChI is InChI=1S/C36H35F4N7O/c1-2-21-23(38)9-7-18-13-26(41)43-32(27(18)21)29-30(39)22-5-3-6-25-24-10-8-20(42-24)16-47(25)34-28(22)33(31(29)40)44-35(45-34)48-17-36-11-4-12-46(36)15-19(37)14-36/h1,7,9,13,19-20,24-25,42H,3-6,8,10-12,14-17H2,(H2,41,43)/t19-,20-,24+,25?,36+/m1/s1.

What are the key properties of 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine?

1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine has a molecular weight of 657.72 g/mol, XLogP of 5.43, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(4R,7S)-13,15-difluoro-18-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-2,17,19,21-tetrazapentacyclo[10.7.1.14,7.02,8.016,20]henicosa-1(19),12(20),13,15,17-pentaen-14-yl]-8-ethynyl-7-fluoroisoquinolin-3-amine is sourced from PubChem (CID 176939321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).