2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide

C25H23ClN4O — CID 146382195

IUPAC2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide
SMILESC[C@@]1(C#N)CCc2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(Cl)c3)cc21
InChIInChI=1S/C25H23ClN4O/c1-25(13-27)9-8-15-2-3-16(10-20(15)25)17-4-6-19(21(26)11-17)24(31)29-22-12-18-5-7-23(22)30(18)14-28/h2-4,6,10-11,18,22-23H,5,7-9,12H2,1H3,(H,29,31)/t18-,22+,23+,25-/m0/s1
InChIKeyAMLPOXWJSIMZTR-HSEVWJGZSA-N
MW430.94 g/mol
LogP4.55
Rot. Bonds3

About 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide

2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide (PubChem CID 146382195) has the molecular formula C25H23ClN4O and a molecular weight of 430.94 g/mol. Its IUPAC name is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide
PubChem CID146382195
Molecular FormulaC25H23ClN4O
Molecular Weight430.94 g/mol
Exact Mass430.16
IUPAC Name2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide
SMILESC[C@@]1(C#N)CCc2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(Cl)c3)cc21
InChIInChI=1S/C25H23ClN4O/c1-25(13-27)9-8-15-2-3-16(10-20(15)25)17-4-6-19(21(26)11-17)24(31)29-22-12-18-5-7-23(22)30(18)14-28/h2-4,6,10-11,18,22-23H,5,7-9,12H2,1H3,(H,29,31)/t18-,22+,23+,25-/m0/s1
InChIKeyAMLPOXWJSIMZTR-HSEVWJGZSA-N
XLogP4.55
TPSA79.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanate_/aminonitrile_/thiocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide?
The IUPAC name of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide (CID 146382195) is 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide?
The canonical SMILES for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide is C[C@@]1(C#N)CCc2ccc(-c3ccc(C(=O)N[C@@H]4C[C@@H]5CC[C@H]4N5C#N)c(Cl)c3)cc21.
What is the InChIKey of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide?
The InChIKey is AMLPOXWJSIMZTR-HSEVWJGZSA-N. The full InChI is InChI=1S/C25H23ClN4O/c1-25(13-27)9-8-15-2-3-16(10-20(15)25)17-4-6-19(21(26)11-17)24(31)29-22-12-18-5-7-23(22)30(18)14-28/h2-4,6,10-11,18,22-23H,5,7-9,12H2,1H3,(H,29,31)/t18-,22+,23+,25-/m0/s1.
What are the key properties of 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide?
2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide has a molecular weight of 430.94 g/mol, XLogP of 4.55, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[(1R,2R,4S)-7-cyano-7-azabicyclo[2.2.1]heptan-2-yl]-4-[(3R)-3-cyano-3-methyl-1,2-dihydroinden-5-yl]benzamide is sourced from PubChem (CID 146382195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).