(2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide

C21H23FN4O3 — CID 146453942

IUPAC(2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)Nc1nc2ccc(OC/C(=C\F)CN)cc2o1
InChIInChI=1S/C21H23FN4O3/c1-24-20(27)18(9-14-5-3-2-4-6-14)26-21-25-17-8-7-16(10-19(17)29-21)28-13-15(11-22)12-23/h2-8,10-11,18H,9,12-13,23H2,1H3,(H,24,27)(H,25,26)/b15-11-/t18-/m1/s1
InChIKeyRKXAJCHQXYHCEJ-VHUCWBOISA-N
MW398.44 g/mol
LogP2.79
Rot. Bonds9

About (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide

(2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide (PubChem CID 146453942) has the molecular formula C21H23FN4O3 and a molecular weight of 398.44 g/mol. Its IUPAC name is (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide.

Molecular Properties

Compound Name(2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide
PubChem CID146453942
Molecular FormulaC21H23FN4O3
Molecular Weight398.44 g/mol
Exact Mass398.18
IUPAC Name(2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide
SMILESCNC(=O)[C@@H](Cc1ccccc1)Nc1nc2ccc(OC/C(=C\F)CN)cc2o1
InChIInChI=1S/C21H23FN4O3/c1-24-20(27)18(9-14-5-3-2-4-6-14)26-21-25-17-8-7-16(10-19(17)29-21)28-13-15(11-22)12-23/h2-8,10-11,18H,9,12-13,23H2,1H3,(H,24,27)(H,25,26)/b15-11-/t18-/m1/s1
InChIKeyRKXAJCHQXYHCEJ-VHUCWBOISA-N
XLogP2.79
TPSA102.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.44
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide?
The IUPAC name of (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide (CID 146453942) is (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide.
What is the SMILES notation for (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide?
The canonical SMILES for (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide is CNC(=O)[C@@H](Cc1ccccc1)Nc1nc2ccc(OC/C(=C\F)CN)cc2o1.
What is the InChIKey of (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide?
The InChIKey is RKXAJCHQXYHCEJ-VHUCWBOISA-N. The full InChI is InChI=1S/C21H23FN4O3/c1-24-20(27)18(9-14-5-3-2-4-6-14)26-21-25-17-8-7-16(10-19(17)29-21)28-13-15(11-22)12-23/h2-8,10-11,18H,9,12-13,23H2,1H3,(H,24,27)(H,25,26)/b15-11-/t18-/m1/s1.
What are the key properties of (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide?
(2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide has a molecular weight of 398.44 g/mol, XLogP of 2.79, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]-N-methyl-3-phenylpropanamide is sourced from PubChem (CID 146453942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).