4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine

C30H29ClF3N7O2S — CID 167294383

About 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine

4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 167294383) has the molecular formula C30H29ClF3N7O2S and a molecular weight of 644.12 g/mol. Its IUPAC name is 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 167294383
• Molecular Formula: C30H29ClF3N7O2S
• Molecular Weight: 644.12 g/mol
• Exact Mass: 643.17
• IUPAC Name: 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)ccc(F)c2s1
• InChI: InChI=1S/C30H29ClF3N7O2S/c31-21-19(15-3-4-16(33)26-23(15)37-28(35)44-26)22(34)24-20-25(21)42-11-18-17-5-2-14(36-17)10-41(18)27(20)39-29(38-24)43-12-30-6-1-7-40(30)9-13(32)8-30/h3-4,13-14,17-18,36H,1-2,5-12H2,(H2,35,37)/t13-,14-,17+,18-,30+/m1/s1
• InChIKey: YRDFUWJVVWNWIN-KKURHKPFSA-N
• XLogP: 5.08
• TPSA: 101.66 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.12
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine (CID 167294383) is 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N3C[C@H]5CC[C@H](N5)[C@H]3CO4)ccc(F)c2s1.

What is the InChIKey of 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is YRDFUWJVVWNWIN-KKURHKPFSA-N. The full InChI is InChI=1S/C30H29ClF3N7O2S/c31-21-19(15-3-4-16(33)26-23(15)37-28(35)44-26)22(34)24-20-25(21)42-11-18-17-5-2-14(36-17)10-41(18)27(20)39-29(38-24)43-12-30-6-1-7-40(30)9-13(32)8-30/h3-4,13-14,17-18,36H,1-2,5-12H2,(H2,35,37)/t13-,14-,17+,18-,30+/m1/s1.

What are the key properties of 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine?

4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 644.12 g/mol, XLogP of 5.08, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4R,7S,8S)-12-chloro-14-fluoro-17-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-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]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 167294383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).