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

C30H32ClF2N5O3 — CID 164943271

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

2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol (PubChem CID 164943271) has the molecular formula C30H32ClF2N5O3 and a molecular weight of 584.07 g/mol. Its IUPAC name is 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol.

Molecular Properties

• Compound Name: 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol
• PubChem CID: 164943271
• Molecular Formula: C30H32ClF2N5O3
• Molecular Weight: 584.07 g/mol
• Exact Mass: 583.22
• IUPAC Name: 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol
• SMILES: C[C@@H]1Oc2c(Cl)c(-c3ccccc3O)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/C30H32ClF2N5O3/c1-15-26-19-8-7-17(34-19)13-38(26)28-22-25(24(33)21(23(31)27(22)41-15)18-5-2-3-6-20(18)39)35-29(36-28)40-14-30-9-4-10-37(30)12-16(32)11-30/h2-3,5-6,15-17,19,26,34,39H,4,7-14H2,1H3/t15-,16+,17+,19-,26+,30-/m0/s1
• InChIKey: RAIGVTUUBXJVFT-INHNDBLBSA-N
• XLogP: 4.84
• TPSA: 82.98 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	584.07
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol (CID 164943271) is 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol.

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

The canonical SMILES for 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol is C[C@@H]1Oc2c(Cl)c(-c3ccccc3O)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 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol?

The InChIKey is RAIGVTUUBXJVFT-INHNDBLBSA-N. The full InChI is InChI=1S/C30H32ClF2N5O3/c1-15-26-19-8-7-17(34-19)13-38(26)28-22-25(24(33)21(23(31)27(22)41-15)18-5-2-3-6-20(18)39)35-29(36-28)40-14-30-9-4-10-37(30)12-16(32)11-30/h2-3,5-6,15-17,19,26,34,39H,4,7-14H2,1H3/t15-,16+,17+,19-,26+,30-/m0/s1.

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

2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol has a molecular weight of 584.07 g/mol, XLogP of 4.84, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4R,7S,8S,9S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-9-methyl-10-oxa-2,16,18,20-tetrazapentacyclo[9.7.1.14,7.02,8.015,19]icosa-1(18),11,13,15(19),16-pentaen-13-yl]phenol is sourced from PubChem (CID 164943271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).