13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

C26H23ClFN5O3 — CID 177151416

About 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one

13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (PubChem CID 177151416) has the molecular formula C26H23ClFN5O3 and a molecular weight of 507.95 g/mol. Its IUPAC name is 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

Molecular Properties

• Compound Name: 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
• PubChem CID: 177151416
• Molecular Formula: C26H23ClFN5O3
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.15
• IUPAC Name: 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
• SMILES: O=c1c2c(nc3cc([C@@H]4CCO[C@H](c5cnn(C6CC6)c5)C4)nc(-c4ccc(Cl)cc4F)n13)COC2
• InChI: InChI=1S/C26H23ClFN5O3/c27-16-1-4-18(20(28)8-16)25-31-21(9-24-30-22-13-35-12-19(22)26(34)33(24)25)14-5-6-36-23(7-14)15-10-29-32(11-15)17-2-3-17/h1,4,8-11,14,17,23H,2-3,5-7,12-13H2/t14-,23+/m1/s1
• InChIKey: JHVBYXCBWJZFOL-FATZIPQQSA-N
• XLogP: 4.75
• TPSA: 83.54 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	4.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

The IUPAC name of 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 177151416) is 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one.

What is the SMILES notation for 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

The canonical SMILES for 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is O=c1c2c(nc3cc([C@@H]4CCO[C@H](c5cnn(C6CC6)c5)C4)nc(-c4ccc(Cl)cc4F)n13)COC2.

What is the InChIKey of 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

The InChIKey is JHVBYXCBWJZFOL-FATZIPQQSA-N. The full InChI is InChI=1S/C26H23ClFN5O3/c27-16-1-4-18(20(28)8-16)25-31-21(9-24-30-22-13-35-12-19(22)26(34)33(24)25)14-5-6-36-23(7-14)15-10-29-32(11-15)17-2-3-17/h1,4,8-11,14,17,23H,2-3,5-7,12-13H2/t14-,23+/m1/s1.

What are the key properties of 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one?

13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one has a molecular weight of 507.95 g/mol, XLogP of 4.75, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(4-chloro-2-fluorophenyl)-11-[(2S,4R)-2-(1-cyclopropylpyrazol-4-yl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is sourced from PubChem (CID 177151416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).