tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

C36H42F3N7O4S — CID 166533922

About tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate

tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (PubChem CID 166533922) has the molecular formula C36H42F3N7O4S and a molecular weight of 725.84 g/mol. Its IUPAC name is tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• PubChem CID: 166533922
• Molecular Formula: C36H42F3N7O4S
• Molecular Weight: 725.84 g/mol
• Exact Mass: 725.30
• IUPAC Name: tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate
• SMILES: CC(C)(C)OC(=O)Nc1nc2c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCCCC5)c4c(=O)n3C3CC3)ccc(F)c2s1
• InChI: InChI=1S/C36H42F3N7O4S/c1-35(2,3)50-34(48)43-33-41-26-22(11-12-23(38)29(26)51-33)28-25(39)27-24(31(47)46(28)21-9-10-21)30(44-14-6-4-5-7-15-44)42-32(40-27)49-19-36-13-8-16-45(36)18-20(37)17-36/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,41,43,48)/t20-,36+/m1/s1
• InChIKey: UDMSQJPKFXEROD-AMZKZFOBSA-N
• XLogP: 7.36
• TPSA: 114.71 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	725.84
LogP ≤ 5	7.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate (CID 166533922) is tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate.

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

The canonical SMILES for tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is CC(C)(C)OC(=O)Nc1nc2c(-c3c(F)c4nc(OC[C@@]56CCCN5C[C@H](F)C6)nc(N5CCCCCC5)c4c(=O)n3C3CC3)ccc(F)c2s1.

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

The InChIKey is UDMSQJPKFXEROD-AMZKZFOBSA-N. The full InChI is InChI=1S/C36H42F3N7O4S/c1-35(2,3)50-34(48)43-33-41-26-22(11-12-23(38)29(26)51-33)28-25(39)27-24(31(47)46(28)21-9-10-21)30(44-14-6-4-5-7-15-44)42-32(40-27)49-19-36-13-8-16-45(36)18-20(37)17-36/h11-12,20-21H,4-10,13-19H2,1-3H3,(H,41,43,48)/t20-,36+/m1/s1.

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

tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate has a molecular weight of 725.84 g/mol, XLogP of 7.36, 7 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[4-[4-(azepan-1-yl)-6-cyclopropyl-8-fluoro-2-[[(2R,8S)-2-fluoro-1,2,3,5,6,7-hexahydropyrrolizin-8-yl]methoxy]-5-oxopyrido[4,3-d]pyrimidin-7-yl]-7-fluoro-1,3-benzothiazol-2-yl]carbamate is sourced from PubChem (CID 166533922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).