(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide

C26H23N3O3 — CID 102510756

IUPAC(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C2C=CC3(O2)[C@H]1C(=O)N1CCc2c([nH]c4ccccc24)[C@@H]13
InChIInChI=1S/C26H23N3O3/c30-24(27-14-15-6-2-1-3-7-15)20-19-10-12-26(32-19)21(20)25(31)29-13-11-17-16-8-4-5-9-18(16)28-22(17)23(26)29/h1-10,12,19-21,23,28H,11,13-14H2,(H,27,30)/t19?,20-,21+,23+,26?/m0/s1
InChIKeyPRZUMMSOHRVLQV-DVYGNFTASA-N
MW425.49 g/mol
LogP2.86
Rot. Bonds3

About (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide

(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide (PubChem CID 102510756) has the molecular formula C26H23N3O3 and a molecular weight of 425.49 g/mol. Its IUPAC name is (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide.

Molecular Properties

Compound Name(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide
PubChem CID102510756
Molecular FormulaC26H23N3O3
Molecular Weight425.49 g/mol
Exact Mass425.17
IUPAC Name(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide
SMILESO=C(NCc1ccccc1)[C@H]1C2C=CC3(O2)[C@H]1C(=O)N1CCc2c([nH]c4ccccc24)[C@@H]13
InChIInChI=1S/C26H23N3O3/c30-24(27-14-15-6-2-1-3-7-15)20-19-10-12-26(32-19)21(20)25(31)29-13-11-17-16-8-4-5-9-18(16)28-22(17)23(26)29/h1-10,12,19-21,23,28H,11,13-14H2,(H,27,30)/t19?,20-,21+,23+,26?/m0/s1
InChIKeyPRZUMMSOHRVLQV-DVYGNFTASA-N
XLogP2.86
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.49
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

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(1S,2R,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-propan-2-yl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1S,2S,5R,6R,7R)-6-N-benzyl-2-N-cyclopentyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1R,2R,5S,6S,7R)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1S,2S,5R,6R,7S)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 98110962
(1S,2S,5R,6S,7S)-6-N-benzyl-2-N-cyclohexyl-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1R,2R,5S,6S,7R)-2-N-benzyl-6-N-(2-fluorophenyl)-4-oxo-3-phenyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1S,2R,5S,6R,7R)-6-N-benzyl-2-N-cyclopentyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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2-N-benzyl-6-N-cyclohexyl-4-oxo-3-prop-2-enyl-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
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(1R,2S,5S,6S,7R)-2-N-benzyl-6-N-(3-chloro-4-methylphenyl)-3-cyclopropyl-4-oxo-10-oxa-3-azatricyclo[5.2.1.01,5]dec-8-ene-2,6-dicarboxamide
CID 124765701

Frequently Asked Questions

What is the IUPAC name of (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide?
The IUPAC name of (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide (CID 102510756) is (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide.
What is the SMILES notation for (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide?
The canonical SMILES for (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide is O=C(NCc1ccccc1)[C@H]1C2C=CC3(O2)[C@H]1C(=O)N1CCc2c([nH]c4ccccc24)[C@@H]13.
What is the InChIKey of (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide?
The InChIKey is PRZUMMSOHRVLQV-DVYGNFTASA-N. The full InChI is InChI=1S/C26H23N3O3/c30-24(27-14-15-6-2-1-3-7-15)20-19-10-12-26(32-19)21(20)25(31)29-13-11-17-16-8-4-5-9-18(16)28-22(17)23(26)29/h1-10,12,19-21,23,28H,11,13-14H2,(H,27,30)/t19?,20-,21+,23+,26?/m0/s1.
What are the key properties of (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide?
(2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide has a molecular weight of 425.49 g/mol, XLogP of 2.86, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,16S,17R)-N-benzyl-15-oxo-21-oxa-4,14-diazahexacyclo[16.2.1.01,16.02,14.03,11.05,10]henicosa-3(11),5,7,9,19-pentaene-17-carboxamide is sourced from PubChem (CID 102510756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).