tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

C29H27Cl2F3N4O3S — CID 171061705

About tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 171061705) has the molecular formula C29H27Cl2F3N4O3S and a molecular weight of 639.53 g/mol. Its IUPAC name is tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 171061705
• Molecular Formula: C29H27Cl2F3N4O3S
• Molecular Weight: 639.53 g/mol
• Exact Mass: 638.11
• IUPAC Name: tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(Cl)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1
• InChI: InChI=1S/C29H27Cl2F3N4O3S/c1-28(2,3)41-27(39)37-26-36-24-15(5-6-19(33)25(24)42-26)21-18(31)9-16-17(30)10-20(35-23(16)22(21)34)40-13-29-7-4-8-38(29)12-14(32)11-29/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,36,37,39)/t14-,29+/m1/s1
• InChIKey: OGDHHWUUXRRPAM-ONSXPEOJSA-N
• XLogP: 8.40
• TPSA: 76.58 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	639.53
LogP ≤ 5	8.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The IUPAC name of tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 171061705) is tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

What is the SMILES notation for tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The canonical SMILES for tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(-c3c(Cl)cc4c(Cl)cc(OC[C@@]56CCCN5C[C@H](F)C6)nc4c3F)ccc(F)c2s1.

What is the InChIKey of tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

The InChIKey is OGDHHWUUXRRPAM-ONSXPEOJSA-N. The full InChI is InChI=1S/C29H27Cl2F3N4O3S/c1-28(2,3)41-27(39)37-26-36-24-15(5-6-19(33)25(24)42-26)21-18(31)9-16-17(30)10-20(35-23(16)22(21)34)40-13-29-7-4-8-38(29)12-14(32)11-29/h5-6,9-10,14H,4,7-8,11-13H2,1-3H3,(H,36,37,39)/t14-,29+/m1/s1.

What are the key properties of tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate?

tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 639.53 g/mol, XLogP of 8.40, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4,6-dichloro-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]quinolin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 171061705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).