(1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

C23H19NO4 — CID 1276311

IUPAC(1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1[C@@H]2OC[C@@](C(=O)c3ccccc3)(O2)[C@@H]2CN3c4ccccc4C=C[C@H]3[C@H]12
InChIInChI=1S/C23H19NO4/c25-20-19-16(12-24-17-9-5-4-6-14(17)10-11-18(19)24)23(13-27-22(20)28-23)21(26)15-7-2-1-3-8-15/h1-11,16,18-19,22H,12-13H2/t16-,18+,19-,22-,23-/m1/s1
InChIKeyAAKHBDBQRLXQIK-JIRZZWRRSA-N
MW373.41 g/mol
LogP2.71
Rot. Bonds2

About (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

(1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 1276311) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name(1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID1276311
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1[C@@H]2OC[C@@](C(=O)c3ccccc3)(O2)[C@@H]2CN3c4ccccc4C=C[C@H]3[C@H]12
InChIInChI=1S/C23H19NO4/c25-20-19-16(12-24-17-9-5-4-6-14(17)10-11-18(19)24)23(13-27-22(20)28-23)21(26)15-7-2-1-3-8-15/h1-11,16,18-19,22H,12-13H2/t16-,18+,19-,22-,23-/m1/s1
InChIKeyAAKHBDBQRLXQIK-JIRZZWRRSA-N
XLogP2.71
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (CID 1276311) is (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is O=C1[C@@H]2OC[C@@](C(=O)c3ccccc3)(O2)[C@@H]2CN3c4ccccc4C=C[C@H]3[C@H]12.
What is the InChIKey of (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is AAKHBDBQRLXQIK-JIRZZWRRSA-N. The full InChI is InChI=1S/C23H19NO4/c25-20-19-16(12-24-17-9-5-4-6-14(17)10-11-18(19)24)23(13-27-22(20)28-23)21(26)15-7-2-1-3-8-15/h1-11,16,18-19,22H,12-13H2/t16-,18+,19-,22-,23-/m1/s1.
What are the key properties of (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
(1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 373.41 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2S,13S,14R,16R)-1-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 1276311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).