2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide

C23H21ClFN3O2 — CID 156855666

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
SMILESCNc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C23H21ClFN3O2/c1-28-17-9-7-14(22(27)29)20(21(17)25)19-15-11-23(12-26,13-5-3-2-4-6-13)30-18(15)10-8-16(19)24/h2-10,28H,11-12,26H2,1H3,(H2,27,29)/t23-/m1/s1
InChIKeyLSIDLRFBOYIHFW-HSZRJFAPSA-N
MW425.89 g/mol
LogP4.08
Rot. Bonds5

About 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide (PubChem CID 156855666) has the molecular formula C23H21ClFN3O2 and a molecular weight of 425.89 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
PubChem CID156855666
Molecular FormulaC23H21ClFN3O2
Molecular Weight425.89 g/mol
Exact Mass425.13
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide
SMILESCNc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F
InChIInChI=1S/C23H21ClFN3O2/c1-28-17-9-7-14(22(27)29)20(21(17)25)19-15-11-23(12-26,13-5-3-2-4-6-13)30-18(15)10-8-16(19)24/h2-10,28H,11-12,26H2,1H3,(H2,27,29)/t23-/m1/s1
InChIKeyLSIDLRFBOYIHFW-HSZRJFAPSA-N
XLogP4.08
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.89
LogP ≤ 54.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide (CID 156855666) is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide is CNc1ccc(C(N)=O)c(-c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)c1F.
What is the InChIKey of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide?
The InChIKey is LSIDLRFBOYIHFW-HSZRJFAPSA-N. The full InChI is InChI=1S/C23H21ClFN3O2/c1-28-17-9-7-14(22(27)29)20(21(17)25)19-15-11-23(12-26,13-5-3-2-4-6-13)30-18(15)10-8-16(19)24/h2-10,28H,11-12,26H2,1H3,(H2,27,29)/t23-/m1/s1.
What are the key properties of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide?
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide has a molecular weight of 425.89 g/mol, XLogP of 4.08, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)benzamide is sourced from PubChem (CID 156855666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).