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

C22H24F2N2O3 — CID 70088739

IUPAC(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-5-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1CCCCC2=CCC(=O)C=C21
InChIInChI=1S/C22H24F2N2O3/c1-13(25-21(28)10-14-8-16(23)11-17(24)9-14)22(29)26-20-5-3-2-4-15-6-7-18(27)12-19(15)20/h6,8-9,11-13,20H,2-5,7,10H2,1H3,(H,25,28)(H,26,29)/t13-,20?/m0/s1
InChIKeyQWFOOUJVHJVZSD-SZQRVLIRSA-N
MW402.44 g/mol
LogP2.90
Rot. Bonds5

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

(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-5-yl)propanamide (PubChem CID 70088739) 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-5-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-5-yl)propanamide
PubChem CID70088739
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-5-yl)propanamide
SMILESC[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1CCCCC2=CCC(=O)C=C21
InChIInChI=1S/C22H24F2N2O3/c1-13(25-21(28)10-14-8-16(23)11-17(24)9-14)22(29)26-20-5-3-2-4-15-6-7-18(27)12-19(15)20/h6,8-9,11-13,20H,2-5,7,10H2,1H3,(H,25,28)(H,26,29)/t13-,20?/m0/s1
InChIKeyQWFOOUJVHJVZSD-SZQRVLIRSA-N
XLogP2.90
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 ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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-5-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-5-yl)propanamide (CID 70088739) is (2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-5-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-5-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-5-yl)propanamide is C[C@H](NC(=O)Cc1cc(F)cc(F)c1)C(=O)NC1CCCCC2=CCC(=O)C=C21.
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-5-yl)propanamide?
The InChIKey is QWFOOUJVHJVZSD-SZQRVLIRSA-N. The full InChI is InChI=1S/C22H24F2N2O3/c1-13(25-21(28)10-14-8-16(23)11-17(24)9-14)22(29)26-20-5-3-2-4-15-6-7-18(27)12-19(15)20/h6,8-9,11-13,20H,2-5,7,10H2,1H3,(H,25,28)(H,26,29)/t13-,20?/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-5-yl)propanamide?
(2S)-2-[[2-(3,5-difluorophenyl)acetyl]amino]-N-(3-oxo-2,5,6,7,8,9-hexahydrobenzo[7]annulen-5-yl)propanamide has a molecular weight of 402.44 g/mol, XLogP of 2.90, 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-5-yl)propanamide is sourced from PubChem (CID 70088739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).