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

C30H31FN4O5 — CID 118707973

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

N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide (PubChem CID 118707973) has the molecular formula C30H31FN4O5 and a molecular weight of 546.60 g/mol. Its IUPAC name is N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide.

Molecular Properties

• Compound Name: N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
• PubChem CID: 118707973
• Molecular Formula: C30H31FN4O5
• Molecular Weight: 546.60 g/mol
• Exact Mass: 546.23
• IUPAC Name: N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide
• SMILES: CN(C)C(=O)NC(=O)C(C)(C)[C@@H]1c2ccc(-c3ccc(C(=O)N4CCOCC4)cc3)nc2Oc2c(F)cccc21
• InChI: InChI=1S/C30H31FN4O5/c1-30(2,28(37)33-29(38)34(3)4)24-20-6-5-7-22(31)25(20)40-26-21(24)12-13-23(32-26)18-8-10-19(11-9-18)27(36)35-14-16-39-17-15-35/h5-13,24H,14-17H2,1-4H3,(H,33,37,38)/t24-/m0/s1
• InChIKey: RXCJCSJXYPPRFI-DEOSSOPVSA-N
• XLogP: 4.42
• TPSA: 101.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	546.60
LogP ≤ 5	4.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide (CID 118707973) is N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide.

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

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

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

The InChIKey is RXCJCSJXYPPRFI-DEOSSOPVSA-N. The full InChI is InChI=1S/C30H31FN4O5/c1-30(2,28(37)33-29(38)34(3)4)24-20-6-5-7-22(31)25(20)40-26-21(24)12-13-23(32-26)18-8-10-19(11-9-18)27(36)35-14-16-39-17-15-35/h5-13,24H,14-17H2,1-4H3,(H,33,37,38)/t24-/m0/s1.

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

N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide has a molecular weight of 546.60 g/mol, XLogP of 4.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(dimethylcarbamoyl)-2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 118707973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).