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

C36H35FN4O6 — CID 118707977

IUPAC2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide
SMILESCOc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
InChIInChI=1S/C36H35FN4O6/c1-36(2,34(43)40-35(44)38-21-22-7-13-25(45-3)14-8-22)30-26-5-4-6-28(37)31(26)47-32-27(30)15-16-29(39-32)23-9-11-24(12-10-23)33(42)41-17-19-46-20-18-41/h4-16,30H,17-21H2,1-3H3,(H2,38,40,43,44)/t30-/m0/s1
InChIKeyKSINXTGJLYCZIP-PMERELPUSA-N
MW638.70 g/mol
LogP5.66
Rot. Bonds7

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

2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide (PubChem CID 118707977) has the molecular formula C36H35FN4O6 and a molecular weight of 638.70 g/mol. Its IUPAC name is 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide.

Molecular Properties

Compound Name2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide
PubChem CID118707977
Molecular FormulaC36H35FN4O6
Molecular Weight638.70 g/mol
Exact Mass638.25
IUPAC Name2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide
SMILESCOc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1
InChIInChI=1S/C36H35FN4O6/c1-36(2,34(43)40-35(44)38-21-22-7-13-25(45-3)14-8-22)30-26-5-4-6-28(37)31(26)47-32-27(30)15-16-29(39-32)23-9-11-24(12-10-23)33(42)41-17-19-46-20-18-41/h4-16,30H,17-21H2,1-3H3,(H2,38,40,43,44)/t30-/m0/s1
InChIKeyKSINXTGJLYCZIP-PMERELPUSA-N
XLogP5.66
TPSA119.09 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500638.70
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide with MolForge

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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]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide?
The IUPAC name of 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide (CID 118707977) is 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide.
What is the SMILES notation for 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide?
The canonical SMILES for 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide is COc1ccc(CNC(=O)NC(=O)C(C)(C)[C@@H]2c3ccc(-c4ccc(C(=O)N5CCOCC5)cc4)nc3Oc3c(F)cccc32)cc1.
What is the InChIKey of 2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide?
The InChIKey is KSINXTGJLYCZIP-PMERELPUSA-N. The full InChI is InChI=1S/C36H35FN4O6/c1-36(2,34(43)40-35(44)38-21-22-7-13-25(45-3)14-8-22)30-26-5-4-6-28(37)31(26)47-32-27(30)15-16-29(39-32)23-9-11-24(12-10-23)33(42)41-17-19-46-20-18-41/h4-16,30H,17-21H2,1-3H3,(H2,38,40,43,44)/t30-/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]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide?
2-[(5S)-9-fluoro-2-[4-(morpholine-4-carbonyl)phenyl]-5H-chromeno[2,3-b]pyridin-5-yl]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide has a molecular weight of 638.70 g/mol, XLogP of 5.66, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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]-N-[(4-methoxyphenyl)methylcarbamoyl]-2-methylpropanamide is sourced from PubChem (CID 118707977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).