2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide

C24H24ClN3O3 — CID 146094177

IUPAC2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
SMILESNC(=O)C1CC2(CC(NC(=O)NCc3oc4ccc(Cl)cc4c3-c3ccccc3)C2)C1
InChIInChI=1S/C24H24ClN3O3/c25-16-6-7-19-18(8-16)21(14-4-2-1-3-5-14)20(31-19)13-27-23(30)28-17-11-24(12-17)9-15(10-24)22(26)29/h1-8,15,17H,9-13H2,(H2,26,29)(H2,27,28,30)
InChIKeyHULPCUHDSRZIHP-UHFFFAOYSA-N
MW437.93 g/mol
LogP4.60
Rot. Bonds5

About 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide

2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide (PubChem CID 146094177) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide.

Molecular Properties

Compound Name2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
PubChem CID146094177
Molecular FormulaC24H24ClN3O3
Molecular Weight437.93 g/mol
Exact Mass437.15
IUPAC Name2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide
SMILESNC(=O)C1CC2(CC(NC(=O)NCc3oc4ccc(Cl)cc4c3-c3ccccc3)C2)C1
InChIInChI=1S/C24H24ClN3O3/c25-16-6-7-19-18(8-16)21(14-4-2-1-3-5-14)20(31-19)13-27-23(30)28-17-11-24(12-17)9-15(10-24)22(26)29/h1-8,15,17H,9-13H2,(H2,26,29)(H2,27,28,30)
InChIKeyHULPCUHDSRZIHP-UHFFFAOYSA-N
XLogP4.60
TPSA97.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.93
LogP ≤ 54.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
The IUPAC name of 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide (CID 146094177) is 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide.
What is the SMILES notation for 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
The canonical SMILES for 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide is NC(=O)C1CC2(CC(NC(=O)NCc3oc4ccc(Cl)cc4c3-c3ccccc3)C2)C1.
What is the InChIKey of 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
The InChIKey is HULPCUHDSRZIHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c25-16-6-7-19-18(8-16)21(14-4-2-1-3-5-14)20(31-19)13-27-23(30)28-17-11-24(12-17)9-15(10-24)22(26)29/h1-8,15,17H,9-13H2,(H2,26,29)(H2,27,28,30).
What are the key properties of 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide?
2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide has a molecular weight of 437.93 g/mol, XLogP of 4.60, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-chloro-3-phenyl-1-benzofuran-2-yl)methylcarbamoylamino]spiro[3.3]heptane-6-carboxamide is sourced from PubChem (CID 146094177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).