2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide

C23H23ClFN3O2 — CID 159629532

IUPAC2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCNC1C=CC(C(N)=O)=C(c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)C1F
InChIInChI=1S/C23H23ClFN3O2/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/h2-10,17,21,28H,11-12,26H2,1H3,(H2,27,29)/t17?,21?,23-/m1/s1
InChIKeyMOYCLYFEPKRZQK-MUEFNIMKSA-N
MW427.91 g/mol
LogP2.86
Rot. Bonds5

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

2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 159629532) has the molecular formula C23H23ClFN3O2 and a molecular weight of 427.91 g/mol. Its IUPAC name is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID159629532
Molecular FormulaC23H23ClFN3O2
Molecular Weight427.91 g/mol
Exact Mass427.15
IUPAC Name2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCNC1C=CC(C(N)=O)=C(c2c(Cl)ccc3c2C[C@@](CN)(c2ccccc2)O3)C1F
InChIInChI=1S/C23H23ClFN3O2/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/h2-10,17,21,28H,11-12,26H2,1H3,(H2,27,29)/t17?,21?,23-/m1/s1
InChIKeyMOYCLYFEPKRZQK-MUEFNIMKSA-N
XLogP2.86
TPSA90.37 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.91
LogP ≤ 52.86
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)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide (CID 159629532) is 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide is CNC1C=CC(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)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is MOYCLYFEPKRZQK-MUEFNIMKSA-N. The full InChI is InChI=1S/C23H23ClFN3O2/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/h2-10,17,21,28H,11-12,26H2,1H3,(H2,27,29)/t17?,21?,23-/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)cyclohexa-1,5-diene-1-carboxamide?
2-[(2S)-2-(aminomethyl)-5-chloro-2-phenyl-3H-1-benzofuran-4-yl]-3-fluoro-4-(methylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 427.91 g/mol, XLogP of 2.86, 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)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 159629532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).