4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C33H30ClF3N8O2S — CID 177008227

About 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 177008227) has the molecular formula C33H30ClF3N8O2S and a molecular weight of 695.17 g/mol. Its IUPAC name is 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 177008227
• Molecular Formula: C33H30ClF3N8O2S
• Molecular Weight: 695.17 g/mol
• Exact Mass: 694.19
• IUPAC Name: 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• SMILES: Nc1nc2c(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(Cc3cccnc3N)C3CC[C@H]3O4)ccc(F)c2s1
• InChI: InChI=1S/C33H30ClF3N8O2S/c34-23-21(17-4-5-18(36)28-25(17)41-31(39)48-28)24(37)26-22-27(23)47-20-7-6-19(20)45(12-15-3-1-9-40-29(15)38)30(22)43-32(42-26)46-14-33-8-2-10-44(33)13-16(35)11-33/h1,3-5,9,16,19-20H,2,6-8,10-14H2,(H2,38,40)(H2,39,41)/t16-,19?,20-,33+/m1/s1
• InChIKey: UGVRFJFVHKKLRZ-QNTOYTOCSA-N
• XLogP: 6.28
• TPSA: 128.54 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 6
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	695.17
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 177008227) is 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is Nc1nc2c(-c3c(Cl)c4c5c(nc(OC[C@@]67CCCN6C[C@H](F)C7)nc5c3F)N(Cc3cccnc3N)C3CC[C@H]3O4)ccc(F)c2s1.

What is the InChIKey of 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is UGVRFJFVHKKLRZ-QNTOYTOCSA-N. The full InChI is InChI=1S/C33H30ClF3N8O2S/c34-23-21(17-4-5-18(36)28-25(17)41-31(39)48-28)24(37)26-22-27(23)47-20-7-6-19(20)45(12-15-3-1-9-40-29(15)38)30(22)43-32(42-26)46-14-33-8-2-10-44(33)13-16(35)11-33/h1,3-5,9,16,19-20H,2,6-8,10-14H2,(H2,38,40)(H2,39,41)/t16-,19?,20-,33+/m1/s1.

What are the key properties of 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 695.17 g/mol, XLogP of 6.28, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(11R)-15-[(2-amino-3-pyridinyl)methyl]-8-chloro-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,15-triazatetracyclo[7.6.1.05,16.011,14]hexadeca-1,3,5(16),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 177008227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).