3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C28H23ClF2N4O3S — CID 139355452

About 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 139355452) has the molecular formula C28H23ClF2N4O3S and a molecular weight of 569.03 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

Molecular Properties

• Compound Name: 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• PubChem CID: 139355452
• Molecular Formula: C28H23ClF2N4O3S
• Molecular Weight: 569.03 g/mol
• Exact Mass: 568.11
• IUPAC Name: 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
• SMILES: O=C(N[C@@H](Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1O)c1cc2c(s1)CCCn1ncc(Cl)c1-2
• InChI: InChI=1S/C28H23ClF2N4O3S/c29-20-13-32-35-9-3-6-23-19(25(20)35)12-24(39-23)26(36)33-16(10-15-7-8-21(30)22(31)11-15)14-34-27(37)17-4-1-2-5-18(17)28(34)38/h1-2,4-5,7-8,11-13,16,27,37H,3,6,9-10,14H2,(H,33,36)/t16-,27?/m0/s1
• InChIKey: YHXXJNGMQYEQBZ-CJKOFORZSA-N
• XLogP: 4.98
• TPSA: 87.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	569.03
LogP ≤ 5	4.98
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The IUPAC name of 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 139355452) is 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide.

What is the SMILES notation for 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The canonical SMILES for 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is O=C(N[C@@H](Cc1ccc(F)c(F)c1)CN1C(=O)c2ccccc2C1O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.

What is the InChIKey of 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

The InChIKey is YHXXJNGMQYEQBZ-CJKOFORZSA-N. The full InChI is InChI=1S/C28H23ClF2N4O3S/c29-20-13-32-35-9-3-6-23-19(25(20)35)12-24(39-23)26(36)33-16(10-15-7-8-21(30)22(31)11-15)14-34-27(37)17-4-1-2-5-18(17)28(34)38/h1-2,4-5,7-8,11-13,16,27,37H,3,6,9-10,14H2,(H,33,36)/t16-,27?/m0/s1.

What are the key properties of 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide?

3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide has a molecular weight of 569.03 g/mol, XLogP of 4.98, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-chloro-N-[(2S)-1-(3,4-difluorophenyl)-3-(1-hydroxy-3-oxo-1H-isoindol-2-yl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide is sourced from PubChem (CID 139355452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).