3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide

C22H31ClFN3O3 — CID 126736687

IUPAC3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESCOCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C22H31ClFN3O3/c1-22(2,13-30-3)26-20(28)12-27-18-4-5-19(27)7-14(6-18)11-25-21(29)15-8-16(23)10-17(24)9-15/h8-10,14,18-19H,4-7,11-13H2,1-3H3,(H,25,29)(H,26,28)/t14?,18-,19+
InChIKeyYFLGMWJIOZROLO-WUUXGELPSA-N
MW439.96 g/mol
LogP2.99
Rot. Bonds8

About 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide

3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (PubChem CID 126736687) has the molecular formula C22H31ClFN3O3 and a molecular weight of 439.96 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide.

Molecular Properties

Compound Name3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
PubChem CID126736687
Molecular FormulaC22H31ClFN3O3
Molecular Weight439.96 g/mol
Exact Mass439.20
IUPAC Name3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESCOCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2
InChIInChI=1S/C22H31ClFN3O3/c1-22(2,13-30-3)26-20(28)12-27-18-4-5-19(27)7-14(6-18)11-25-21(29)15-8-16(23)10-17(24)9-15/h8-10,14,18-19H,4-7,11-13H2,1-3H3,(H,25,29)(H,26,28)/t14?,18-,19+
InChIKeyYFLGMWJIOZROLO-WUUXGELPSA-N
XLogP2.99
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.96
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide 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 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The IUPAC name of 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (CID 126736687) is 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide.
What is the SMILES notation for 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The canonical SMILES for 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is COCC(C)(C)NC(=O)CN1[C@@H]2CC[C@H]1CC(CNC(=O)c1cc(F)cc(Cl)c1)C2.
What is the InChIKey of 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The InChIKey is YFLGMWJIOZROLO-WUUXGELPSA-N. The full InChI is InChI=1S/C22H31ClFN3O3/c1-22(2,13-30-3)26-20(28)12-27-18-4-5-19(27)7-14(6-18)11-25-21(29)15-8-16(23)10-17(24)9-15/h8-10,14,18-19H,4-7,11-13H2,1-3H3,(H,25,29)(H,26,28)/t14?,18-,19+.
What are the key properties of 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide has a molecular weight of 439.96 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(1-methoxy-2-methylpropan-2-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is sourced from PubChem (CID 126736687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).