3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide

C28H22ClFN4O3S — CID 138556405

IUPAC3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1F)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2
InChIInChI=1S/C28H22ClFN4O3S/c29-21-14-31-34-11-5-10-23-20(25(21)34)13-24(38-23)26(35)32-17(12-16-6-1-4-9-22(16)30)15-33-27(36)18-7-2-3-8-19(18)28(33)37/h1-4,6-9,13-14,17H,5,10-12,15H2,(H,32,35)/t17-/m0/s1
InChIKeyIJYOYBCYVAXHHR-KRWDZBQOSA-N
MW549.03 g/mol
LogP4.99
Rot. Bonds6

About 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (PubChem CID 138556405) has the molecular formula C28H22ClFN4O3S and a molecular weight of 549.03 g/mol. Its IUPAC name is 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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 Name3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
PubChem CID138556405
Molecular FormulaC28H22ClFN4O3S
Molecular Weight549.03 g/mol
Exact Mass548.11
IUPAC Name3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide
SMILESO=C(N[C@@H](Cc1ccccc1F)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2
InChIInChI=1S/C28H22ClFN4O3S/c29-21-14-31-34-11-5-10-23-20(25(21)34)13-24(38-23)26(35)32-17(12-16-6-1-4-9-22(16)30)15-33-27(36)18-7-2-3-8-19(18)28(33)37/h1-4,6-9,13-14,17H,5,10-12,15H2,(H,32,35)/t17-/m0/s1
InChIKeyIJYOYBCYVAXHHR-KRWDZBQOSA-N
XLogP4.99
TPSA84.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.03
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)propan-2-yl]-11-thia-5,6-diazatricyclo[8.3.0.02,6]trideca-1(10),2,4,12-tetraene-12-carboxamide (CID 138556405) is 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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](Cc1ccccc1F)CN1C(=O)c2ccccc2C1=O)c1cc2c(s1)CCCn1ncc(Cl)c1-2.
What is the InChIKey of 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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 IJYOYBCYVAXHHR-KRWDZBQOSA-N. The full InChI is InChI=1S/C28H22ClFN4O3S/c29-21-14-31-34-11-5-10-23-20(25(21)34)13-24(38-23)26(35)32-17(12-16-6-1-4-9-22(16)30)15-33-27(36)18-7-2-3-8-19(18)28(33)37/h1-4,6-9,13-14,17H,5,10-12,15H2,(H,32,35)/t17-/m0/s1.
What are the key properties of 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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 549.03 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(2S)-1-(1,3-dioxoisoindol-2-yl)-3-(2-fluorophenyl)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 138556405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).