4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide

C29H29ClFN3O5 — CID 156855927

IUPAC4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
SMILESCC(=O)N1CCO[C@@H](COc2ccc(C(N)=O)c(-c3c(Cl)ccc4c3CC(CN)(c3ccccc3)O4)c2F)C1
InChIInChI=1S/C29H29ClFN3O5/c1-17(35)34-11-12-37-19(14-34)15-38-24-9-7-20(28(33)36)26(27(24)31)25-21-13-29(16-32,18-5-3-2-4-6-18)39-23(21)10-8-22(25)30/h2-10,19H,11-16,32H2,1H3,(H2,33,36)/t19-,29?/m1/s1
InChIKeyJFCVYDDZSJFBAS-COBFLCELSA-N
MW554.02 g/mol
LogP3.66
Rot. Bonds7

About 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide

4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (PubChem CID 156855927) has the molecular formula C29H29ClFN3O5 and a molecular weight of 554.02 g/mol. Its IUPAC name is 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.

Molecular Properties

Compound Name4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
PubChem CID156855927
Molecular FormulaC29H29ClFN3O5
Molecular Weight554.02 g/mol
Exact Mass553.18
IUPAC Name4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide
SMILESCC(=O)N1CCO[C@@H](COc2ccc(C(N)=O)c(-c3c(Cl)ccc4c3CC(CN)(c3ccccc3)O4)c2F)C1
InChIInChI=1S/C29H29ClFN3O5/c1-17(35)34-11-12-37-19(14-34)15-38-24-9-7-20(28(33)36)26(27(24)31)25-21-13-29(16-32,18-5-3-2-4-6-18)39-23(21)10-8-22(25)30/h2-10,19H,11-16,32H2,1H3,(H2,33,36)/t19-,29?/m1/s1
InChIKeyJFCVYDDZSJFBAS-COBFLCELSA-N
XLogP3.66
TPSA117.11 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.02
LogP ≤ 53.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
CID 156855666
4-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855687
2-[5-chloro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-methoxybenzamide
CID 156856079
2-[2-[[(1-acetylpiperidin-4-yl)amino]methyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-4-(difluoromethoxy)-3-fluorobenzamide
CID 156855472
2-[(2S)-5-chloro-6-fluoro-2-[[(4-hydroxycyclohexyl)amino]methyl]-2-phenyl-3H-1-benzofuran-4-yl]-4-ethoxy-3-fluorobenzamide
CID 156855391
4-[(4-acetylmorpholin-2-yl)methoxy]-2-bromo-3-fluorobenzonitrile
CID 166758670
[(2S)-5-chloro-4-(6-cyano-2-fluoro-3-methoxyphenyl)-2-phenyl-3H-1-benzofuran-2-yl]methylcarbamic acid
CID 166748983
4-[2-(aminomethyl)-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-5-fluoro-6-methoxypyridine-3-carboxamide
CID 156855833
tert-butyl N-[2-[2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorophenoxy]ethyl]carbamate
CID 166767851
methyl N-tert-butyl-N-[[4-[6-carbamoyl-2-fluoro-3-[2-(oxan-2-yloxy)ethoxy]phenyl]-5-chloro-6-fluoro-2-phenyl-3H-1-benzofuran-2-yl]methyl]carbamate
CID 156856370
2-[(2S)-5-chloro-2-[[[3-(difluoromethyl)cyclobutyl]amino]methyl]-6-fluoro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(2-hydroxyethoxy)benzamide
CID 160657913
2-[(2R)-2-(aminomethyl)-5-chloro-2-(2,2-difluoro-1,3-benzodioxol-4-yl)-3H-1-benzofuran-4-yl]-3-fluorobenzamide
CID 166749211

Frequently Asked Questions

What is the IUPAC name of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The IUPAC name of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide (CID 156855927) is 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide.
What is the SMILES notation for 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The canonical SMILES for 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is CC(=O)N1CCO[C@@H](COc2ccc(C(N)=O)c(-c3c(Cl)ccc4c3CC(CN)(c3ccccc3)O4)c2F)C1.
What is the InChIKey of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
The InChIKey is JFCVYDDZSJFBAS-COBFLCELSA-N. The full InChI is InChI=1S/C29H29ClFN3O5/c1-17(35)34-11-12-37-19(14-34)15-38-24-9-7-20(28(33)36)26(27(24)31)25-21-13-29(16-32,18-5-3-2-4-6-18)39-23(21)10-8-22(25)30/h2-10,19H,11-16,32H2,1H3,(H2,33,36)/t19-,29?/m1/s1.
What are the key properties of 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide?
4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide has a molecular weight of 554.02 g/mol, XLogP of 3.66, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2R)-4-acetylmorpholin-2-yl]methoxy]-2-[2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluorobenzamide is sourced from PubChem (CID 156855927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).