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

C21H27ClFN3O3 — CID 126736675

IUPAC3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESCC1(NC(=O)CN2[C@@H]3CC[C@H]2CC(CNC(=O)c2cc(F)cc(Cl)c2)C3)COC1
InChIInChI=1S/C21H27ClFN3O3/c1-21(11-29-12-21)25-19(27)10-26-17-2-3-18(26)5-13(4-17)9-24-20(28)14-6-15(22)8-16(23)7-14/h6-8,13,17-18H,2-5,9-12H2,1H3,(H,24,28)(H,25,27)/t13?,17-,18+
InChIKeyMPWKUEIUJQSGQM-CNUNBNKRSA-N
MW423.92 g/mol
LogP2.36
Rot. Bonds6

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

3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (PubChem CID 126736675) has the molecular formula C21H27ClFN3O3 and a molecular weight of 423.92 g/mol. Its IUPAC name is 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-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-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
PubChem CID126736675
Molecular FormulaC21H27ClFN3O3
Molecular Weight423.92 g/mol
Exact Mass423.17
IUPAC Name3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide
SMILESCC1(NC(=O)CN2[C@@H]3CC[C@H]2CC(CNC(=O)c2cc(F)cc(Cl)c2)C3)COC1
InChIInChI=1S/C21H27ClFN3O3/c1-21(11-29-12-21)25-19(27)10-26-17-2-3-18(26)5-13(4-17)9-24-20(28)14-6-15(22)8-16(23)7-14/h6-8,13,17-18H,2-5,9-12H2,1H3,(H,24,28)(H,25,27)/t13?,17-,18+
InChIKeyMPWKUEIUJQSGQM-CNUNBNKRSA-N
XLogP2.36
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.92
LogP ≤ 52.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-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-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide (CID 126736675) is 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-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-[(3-methyloxetan-3-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-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is CC1(NC(=O)CN2[C@@H]3CC[C@H]2CC(CNC(=O)c2cc(F)cc(Cl)c2)C3)COC1.
What is the InChIKey of 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
The InChIKey is MPWKUEIUJQSGQM-CNUNBNKRSA-N. The full InChI is InChI=1S/C21H27ClFN3O3/c1-21(11-29-12-21)25-19(27)10-26-17-2-3-18(26)5-13(4-17)9-24-20(28)14-6-15(22)8-16(23)7-14/h6-8,13,17-18H,2-5,9-12H2,1H3,(H,24,28)(H,25,27)/t13?,17-,18+.
What are the key properties of 3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide?
3-chloro-5-fluoro-N-[[(1S,5R)-8-[2-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide has a molecular weight of 423.92 g/mol, XLogP of 2.36, 6 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-[(3-methyloxetan-3-yl)amino]-2-oxoethyl]-8-azabicyclo[3.2.1]octan-3-yl]methyl]benzamide is sourced from PubChem (CID 126736675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).