tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate

C29H33ClF2N4O5S — CID 163361622

About tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate

tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (PubChem CID 163361622) has the molecular formula C29H33ClF2N4O5S and a molecular weight of 623.12 g/mol. Its IUPAC name is tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
• PubChem CID: 163361622
• Molecular Formula: C29H33ClF2N4O5S
• Molecular Weight: 623.12 g/mol
• Exact Mass: 622.18
• IUPAC Name: tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(F)cc4c(c3Cl)OCC3CN(C(=O)OC(C)(C)C)CCN3C4)ccc(F)c2s1
• InChI: InChI=1S/C29H33ClF2N4O5S/c1-28(2,3)40-26(37)34-25-33-22-17(7-8-18(31)24(22)42-25)20-19(32)11-15-12-35-9-10-36(27(38)41-29(4,5)6)13-16(35)14-39-23(15)21(20)30/h7-8,11,16H,9-10,12-14H2,1-6H3,(H,33,34,37)
• InChIKey: XVECWTBFABYOOR-UHFFFAOYSA-N
• XLogP: 7.06
• TPSA: 93.23 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 2
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	623.12
LogP ≤ 5	7.06
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?

The IUPAC name of tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (CID 163361622) is tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.

What is the SMILES notation for tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?

The canonical SMILES for tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is CC(C)(C)OC(=O)Nc1nc2c(-c3c(F)cc4c(c3Cl)OCC3CN(C(=O)OC(C)(C)C)CCN3C4)ccc(F)c2s1.

What is the InChIKey of tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?

The InChIKey is XVECWTBFABYOOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33ClF2N4O5S/c1-28(2,3)40-26(37)34-25-33-22-17(7-8-18(31)24(22)42-25)20-19(32)11-15-12-35-9-10-36(27(38)41-29(4,5)6)13-16(35)14-39-23(15)21(20)30/h7-8,11,16H,9-10,12-14H2,1-6H3,(H,33,34,37).

What are the key properties of tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?

tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate has a molecular weight of 623.12 g/mol, XLogP of 7.06, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 163361622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).