1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one

C22H23FN4O3 — CID 146453996

IUPAC1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one
SMILESNC/C(=C/F)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1
InChIInChI=1S/C22H23FN4O3/c23-11-16(12-24)14-29-18-7-8-19-20(10-18)30-22(26-19)25-13-15-3-5-17(6-4-15)27-9-1-2-21(27)28/h3-8,10-11H,1-2,9,12-14,24H2,(H,25,26)/b16-11-
InChIKeyHMXVSNFQJJYWPY-WJDWOHSUSA-N
MW410.45 g/mol
LogP3.76
Rot. Bonds8

About 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one

1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one (PubChem CID 146453996) has the molecular formula C22H23FN4O3 and a molecular weight of 410.45 g/mol. Its IUPAC name is 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one.

Molecular Properties

Compound Name1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one
PubChem CID146453996
Molecular FormulaC22H23FN4O3
Molecular Weight410.45 g/mol
Exact Mass410.18
IUPAC Name1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one
SMILESNC/C(=C/F)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1
InChIInChI=1S/C22H23FN4O3/c23-11-16(12-24)14-29-18-7-8-19-20(10-18)30-22(26-19)25-13-15-3-5-17(6-4-15)27-9-1-2-21(27)28/h3-8,10-11H,1-2,9,12-14,24H2,(H,25,26)/b16-11-
InChIKeyHMXVSNFQJJYWPY-WJDWOHSUSA-N
XLogP3.76
TPSA93.62 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.45
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one?
The IUPAC name of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one (CID 146453996) is 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one.
What is the SMILES notation for 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one?
The canonical SMILES for 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one is NC/C(=C/F)COc1ccc2nc(NCc3ccc(N4CCCC4=O)cc3)oc2c1.
What is the InChIKey of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one?
The InChIKey is HMXVSNFQJJYWPY-WJDWOHSUSA-N. The full InChI is InChI=1S/C22H23FN4O3/c23-11-16(12-24)14-29-18-7-8-19-20(10-18)30-22(26-19)25-13-15-3-5-17(6-4-15)27-9-1-2-21(27)28/h3-8,10-11H,1-2,9,12-14,24H2,(H,25,26)/b16-11-.
What are the key properties of 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one?
1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one has a molecular weight of 410.45 g/mol, XLogP of 3.76, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[[6-[(Z)-2-(aminomethyl)-3-fluoroprop-2-enoxy]-1,3-benzoxazol-2-yl]amino]methyl]phenyl]pyrrolidin-2-one is sourced from PubChem (CID 146453996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).