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

C26H22F2N4O3 — CID 177151435

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

13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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 177151435) has the molecular formula C26H22F2N4O3 and a molecular weight of 476.48 g/mol. Its IUPAC name is 13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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: 177151435
• Molecular Formula: C26H22F2N4O3
• Molecular Weight: 476.48 g/mol
• Exact Mass: 476.17
• IUPAC Name: 13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one
• SMILES: Cc1cc([C@H]2C[C@@H](c3cc4nc5c(c(=O)n4c(-c4ccc(F)cc4F)n3)COC5)CCO2)ccn1
• InChI: InChI=1S/C26H22F2N4O3/c1-14-8-16(4-6-29-14)23-9-15(5-7-35-23)21-11-24-30-22-13-34-12-19(22)26(33)32(24)25(31-21)18-3-2-17(27)10-20(18)28/h2-4,6,8,10-11,15,23H,5,7,9,12-13H2,1H3/t15-,23+/m0/s1
• InChIKey: BJKAPSVTNZWMFY-NPMXOYFQSA-N
• XLogP: 4.40
• TPSA: 78.61 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	476.48
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one (CID 177151435) is 13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)oxan-4-yl]-5-oxa-1,8,12-triazatricyclo[7.4.0.03,7]trideca-3(7),8,10,12-tetraen-2-one is Cc1cc([C@H]2C[C@@H](c3cc4nc5c(c(=O)n4c(-c4ccc(F)cc4F)n3)COC5)CCO2)ccn1.

What is the InChIKey of 13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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 BJKAPSVTNZWMFY-NPMXOYFQSA-N. The full InChI is InChI=1S/C26H22F2N4O3/c1-14-8-16(4-6-29-14)23-9-15(5-7-35-23)21-11-24-30-22-13-34-12-19(22)26(33)32(24)25(31-21)18-3-2-17(27)10-20(18)28/h2-4,6,8,10-11,15,23H,5,7,9,12-13H2,1H3/t15-,23+/m0/s1.

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

13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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 476.48 g/mol, XLogP of 4.40, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 13-(2,4-difluorophenyl)-11-[(2R,4S)-2-(2-methyl-4-pyridinyl)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 177151435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).