tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate

C30H35ClF2N4O5 — CID 156507672

About tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate

tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate (PubChem CID 156507672) has the molecular formula C30H35ClF2N4O5 and a molecular weight of 605.08 g/mol. Its IUPAC name is tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• PubChem CID: 156507672
• Molecular Formula: C30H35ClF2N4O5
• Molecular Weight: 605.08 g/mol
• Exact Mass: 604.23
• IUPAC Name: tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate
• SMILES: C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CCCO)[C@@H](C)CN1C(=O)OC(C)(C)C
• InChI: InChI=1S/C30H35ClF2N4O5/c1-16-14-36(29(40)42-30(3,4)5)17(2)13-35(16)27-21-12-22(31)24(20-9-8-18(32)11-23(20)33)26-25(21)37(28(39)34-27)19(15-41-26)7-6-10-38/h8-9,11-12,16-17,19,38H,6-7,10,13-15H2,1-5H3/t16-,17+,19+/m0/s1
• InChIKey: MEXPHFHWIRHHQM-YQVWRLOYSA-N
• XLogP: 5.54
• TPSA: 97.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.08
LogP ≤ 5	5.54
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The IUPAC name of tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate (CID 156507672) is tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate.

What is the SMILES notation for tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The canonical SMILES for tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate is C[C@@H]1CN(c2nc(=O)n3c4c(c(-c5ccc(F)cc5F)c(Cl)cc24)OC[C@H]3CCCO)[C@@H](C)CN1C(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

The InChIKey is MEXPHFHWIRHHQM-YQVWRLOYSA-N. The full InChI is InChI=1S/C30H35ClF2N4O5/c1-16-14-36(29(40)42-30(3,4)5)17(2)13-35(16)27-21-12-22(31)24(20-9-8-18(32)11-23(20)33)26-25(21)37(28(39)34-27)19(15-41-26)7-6-10-38/h8-9,11-12,16-17,19,38H,6-7,10,13-15H2,1-5H3/t16-,17+,19+/m0/s1.

What are the key properties of tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate?

tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate has a molecular weight of 605.08 g/mol, XLogP of 5.54, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl (2R,5S)-4-[(12R)-7-chloro-8-(2,4-difluorophenyl)-12-(3-hydroxypropyl)-2-oxo-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-yl]-2,5-dimethylpiperazine-1-carboxylate is sourced from PubChem (CID 156507672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).