(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide

C17H19ClN4O2 — CID 124568548

IUPAC(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc2c1OCC2)N1CCC[C@H]1Cn1ccnc1
InChIInChI=1S/C17H19ClN4O2/c18-13-8-12-3-7-24-16(12)15(9-13)20-17(23)22-5-1-2-14(22)10-21-6-4-19-11-21/h4,6,8-9,11,14H,1-3,5,7,10H2,(H,20,23)/t14-/m0/s1
InChIKeySEBGOZPMAWKIAU-AWEZNQCLSA-N
MW346.82 g/mol
LogP3.17
Rot. Bonds3

About (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide

(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide (PubChem CID 124568548) has the molecular formula C17H19ClN4O2 and a molecular weight of 346.82 g/mol. Its IUPAC name is (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide.

Molecular Properties

Compound Name(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
PubChem CID124568548
Molecular FormulaC17H19ClN4O2
Molecular Weight346.82 g/mol
Exact Mass346.12
IUPAC Name(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide
SMILESO=C(Nc1cc(Cl)cc2c1OCC2)N1CCC[C@H]1Cn1ccnc1
InChIInChI=1S/C17H19ClN4O2/c18-13-8-12-3-7-24-16(12)15(9-13)20-17(23)22-5-1-2-14(22)10-21-6-4-19-11-21/h4,6,8-9,11,14H,1-3,5,7,10H2,(H,20,23)/t14-/m0/s1
InChIKeySEBGOZPMAWKIAU-AWEZNQCLSA-N
XLogP3.17
TPSA59.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.82
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The IUPAC name of (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide (CID 124568548) is (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide.
What is the SMILES notation for (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The canonical SMILES for (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide is O=C(Nc1cc(Cl)cc2c1OCC2)N1CCC[C@H]1Cn1ccnc1.
What is the InChIKey of (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
The InChIKey is SEBGOZPMAWKIAU-AWEZNQCLSA-N. The full InChI is InChI=1S/C17H19ClN4O2/c18-13-8-12-3-7-24-16(12)15(9-13)20-17(23)22-5-1-2-14(22)10-21-6-4-19-11-21/h4,6,8-9,11,14H,1-3,5,7,10H2,(H,20,23)/t14-/m0/s1.
What are the key properties of (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide?
(2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide has a molecular weight of 346.82 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-(5-chloro-2,3-dihydro-1-benzofuran-7-yl)-2-(imidazol-1-ylmethyl)pyrrolidine-1-carboxamide is sourced from PubChem (CID 124568548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).