(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide

C23H27ClN2O6-2 — CID 20838587

IUPAC(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H25ClN2O2.C4H4O4/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3;5-3(6)1-2-4(7)8/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t13?,14-,15+;
InChIKeyHAFQATMFFHYNPN-BSLJCGBVSA-L
MW462.93 g/mol
LogP0.45
Rot. Bonds4

About (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide

(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide (PubChem CID 20838587) has the molecular formula C23H27ClN2O6-2 and a molecular weight of 462.93 g/mol. Its IUPAC name is (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide.

Molecular Properties

Compound Name(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide
PubChem CID20838587
Molecular FormulaC23H27ClN2O6-2
Molecular Weight462.93 g/mol
Exact Mass462.16
IUPAC Name(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide
SMILESCN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2.O=C([O-])/C=C\C(=O)[O-]
InChIInChI=1S/C19H25ClN2O2.C4H4O4/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3;5-3(6)1-2-4(7)8/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t13?,14-,15+;
InChIKeyHAFQATMFFHYNPN-BSLJCGBVSA-L
XLogP0.45
TPSA121.83 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide?
The IUPAC name of (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide (CID 20838587) is (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide.
What is the SMILES notation for (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide?
The canonical SMILES for (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide is CN1[C@@H]2CC[C@H]1CC(NC(=O)c1cc(Cl)cc3c1OC(C)(C)C3)C2.O=C([O-])/C=C\C(=O)[O-].
What is the InChIKey of (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide?
The InChIKey is HAFQATMFFHYNPN-BSLJCGBVSA-L. The full InChI is InChI=1S/C19H25ClN2O2.C4H4O4/c1-19(2)10-11-6-12(20)7-16(17(11)24-19)18(23)21-13-8-14-4-5-15(9-13)22(14)3;5-3(6)1-2-4(7)8/h6-7,13-15H,4-5,8-10H2,1-3H3,(H,21,23);1-2H,(H,5,6)(H,7,8)/p-2/b;2-1-/t13?,14-,15+;.
What are the key properties of (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide?
(Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide has a molecular weight of 462.93 g/mol, XLogP of 0.45, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-but-2-enedioate;5-chloro-2,2-dimethyl-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-3H-1-benzofuran-7-carboxamide is sourced from PubChem (CID 20838587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).