2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide

C31H32FN3O5 — CID 118707970

About 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide

2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide (PubChem CID 118707970) has the molecular formula C31H32FN3O5 and a molecular weight of 545.61 g/mol. Its IUPAC name is 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide.

Molecular Properties

• Compound Name: 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide
• PubChem CID: 118707970
• Molecular Formula: C31H32FN3O5
• Molecular Weight: 545.61 g/mol
• Exact Mass: 545.23
• IUPAC Name: 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide
• SMILES: CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
• InChI: InChI=1S/C31H32FN3O5/c1-18(2)27(36)34-30(38)31(3,4)25-21-6-5-7-23(32)26(21)40-28-22(25)12-13-24(33-28)19-8-10-20(11-9-19)29(37)35-14-16-39-17-15-35/h5-13,18,25H,14-17H2,1-4H3,(H,34,36,38)/t25-/m0/s1
• InChIKey: ACSBHYLTZNDEKW-VWLOTQADSA-N
• XLogP: 4.92
• TPSA: 97.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.61
LogP ≤ 5	4.92
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide?

The IUPAC name of 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide (CID 118707970) is 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide.

What is the SMILES notation for 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide?

The canonical SMILES for 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide is CC(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21.

What is the InChIKey of 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide?

The InChIKey is ACSBHYLTZNDEKW-VWLOTQADSA-N. The full InChI is InChI=1S/C31H32FN3O5/c1-18(2)27(36)34-30(38)31(3,4)25-21-6-5-7-23(32)26(21)40-28-22(25)12-13-24(33-28)19-8-10-20(11-9-19)29(37)35-14-16-39-17-15-35/h5-13,18,25H,14-17H2,1-4H3,(H,34,36,38)/t25-/m0/s1.

What are the key properties of 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide?

2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide has a molecular weight of 545.61 g/mol, XLogP of 4.92, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methyl-N-(2-methylpropanoyl)propanamide is sourced from PubChem (CID 118707970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).