4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

C32H33ClF3N7O4S2 — CID 176610734

About 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine

4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (PubChem CID 176610734) has the molecular formula C32H33ClF3N7O4S2 and a molecular weight of 736.24 g/mol. Its IUPAC name is 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

Molecular Properties

• Compound Name: 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine
• PubChem CID: 176610734
• Molecular Formula: C32H33ClF3N7O4S2
• Molecular Weight: 736.24 g/mol
• Exact Mass: 735.17
• IUPAC Name: 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),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(C3CCN(S(=O)(=O)C5CC5)C3)CCO4)ccc(F)c2s1
• InChI: InChI=1S/C32H33ClF3N7O4S2/c33-23-21(19-4-5-20(35)28-25(19)38-30(37)48-28)24(36)26-22-27(23)46-11-10-43(17-6-9-42(14-17)49(44,45)18-2-3-18)29(22)40-31(39-26)47-15-32-7-1-8-41(32)13-16(34)12-32/h4-5,16-18H,1-3,6-15H2,(H2,37,38)/t16-,17?,32+/m1/s1
• InChIKey: ATKKEKCMKSETFX-KRUNZSIRSA-N
• XLogP: 5.14
• TPSA: 127.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	736.24
LogP ≤ 5	5.14
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The IUPAC name of 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine (CID 176610734) is 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine.

What is the SMILES notation for 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The canonical SMILES for 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),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(C3CCN(S(=O)(=O)C5CC5)C3)CCO4)ccc(F)c2s1.

What is the InChIKey of 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

The InChIKey is ATKKEKCMKSETFX-KRUNZSIRSA-N. The full InChI is InChI=1S/C32H33ClF3N7O4S2/c33-23-21(19-4-5-20(35)28-25(19)38-30(37)48-28)24(36)26-22-27(23)46-11-10-43(17-6-9-42(14-17)49(44,45)18-2-3-18)29(22)40-31(39-26)47-15-32-7-1-8-41(32)13-16(34)12-32/h4-5,16-18H,1-3,6-15H2,(H2,37,38)/t16-,17?,32+/m1/s1.

What are the key properties of 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine?

4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine has a molecular weight of 736.24 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[8-chloro-13-(1-cyclopropylsulfonylpyrrolidin-3-yl)-6-fluoro-3-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-10-oxa-2,4,13-triazatricyclo[7.4.1.05,14]tetradeca-1,3,5(14),6,8-pentaen-7-yl]-7-fluoro-1,3-benzothiazol-2-amine is sourced from PubChem (CID 176610734), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).