(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide

C22H24F2N2O3 — CID 22986955

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1=C2CCCCCC2=CCC1=O
InChIInChI=1S/C22H24F2N2O3/c1-13(25-20(28)11-14-9-16(23)12-17(24)10-14)22(29)26-21-18-6-4-2-3-5-15(18)7-8-19(21)27/h7,9-10,12-13H,2-6,8,11H2,1H3,(H,25,28)(H,26,29)/t13-/m0/s1
InChIKeyWILWCIKQOFMEEN-ZDUSSCGKSA-N
MW402.44 g/mol
LogP3.25
Rot. Bonds5

About (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide (PubChem CID 22986955) has the molecular formula C22H24F2N2O3 and a molecular weight of 402.44 g/mol. Its IUPAC name is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide.

Molecular Properties

Compound Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide
PubChem CID22986955
Molecular FormulaC22H24F2N2O3
Molecular Weight402.44 g/mol
Exact Mass402.18
IUPAC Name(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1=C2CCCCCC2=CCC1=O
InChIInChI=1S/C22H24F2N2O3/c1-13(25-20(28)11-14-9-16(23)12-17(24)10-14)22(29)26-21-18-6-4-2-3-5-15(18)7-8-19(21)27/h7,9-10,12-13H,2-6,8,11H2,1H3,(H,25,28)(H,26,29)/t13-/m0/s1
InChIKeyWILWCIKQOFMEEN-ZDUSSCGKSA-N
XLogP3.25
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.44
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide?
The IUPAC name of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide (CID 22986955) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide.
What is the SMILES notation for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide?
The canonical SMILES for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1=C2CCCCCC2=CCC1=O.
What is the InChIKey of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide?
The InChIKey is WILWCIKQOFMEEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-13(25-20(28)11-14-9-16(23)12-17(24)10-14)22(29)26-21-18-6-4-2-3-5-15(18)7-8-19(21)27/h7,9-10,12-13H,2-6,8,11H2,1H3,(H,25,28)(H,26,29)/t13-/m0/s1.
What are the key properties of (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide has a molecular weight of 402.44 g/mol, XLogP of 3.25, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-4-yl)propanamide is sourced from PubChem (CID 22986955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).