(2S,3S,13R,14R)-3-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 21239730

IUPAC(2S,3S,13R,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1C2OCC(O2)[C@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1
InChIKeyQDRYBDPHWJYSCP-OBGJOFEASA-N
MW373.41 g/mol
LogP2.71
Rot. Bonds2

About (2S,3S,13R,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one

(2S,3S,13R,14R)-3-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 21239730) has the molecular formula C23H19NO4 and a molecular weight of 373.41 g/mol. Its IUPAC name is (2S,3S,13R,14R)-3-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(2S,3S,13R,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID21239730
Molecular FormulaC23H19NO4
Molecular Weight373.41 g/mol
Exact Mass373.13
IUPAC Name(2S,3S,13R,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one
SMILESO=C1C2OCC(O2)[C@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccccc1
InChIInChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1
InChIKeyQDRYBDPHWJYSCP-OBGJOFEASA-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 (2S,3S,13R,14R)-3-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 (2S,3S,13R,14R)-3-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 (2S,3S,13R,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one (CID 21239730) is (2S,3S,13R,14R)-3-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 (2S,3S,13R,14R)-3-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 (2S,3S,13R,14R)-3-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=C1C2OCC(O2)[C@H]2[C@@H]1[C@H]1C=Cc3ccccc3N1[C@@H]2C(=O)c1ccccc1.
What is the InChIKey of (2S,3S,13R,14R)-3-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 QDRYBDPHWJYSCP-OBGJOFEASA-N. The full InChI is InChI=1S/C23H19NO4/c25-21(14-7-2-1-3-8-14)20-19-17-12-27-23(28-17)22(26)18(19)16-11-10-13-6-4-5-9-15(13)24(16)20/h1-11,16-20,23H,12H2/t16-,17?,18+,19+,20+,23?/m1/s1.
What are the key properties of (2S,3S,13R,14R)-3-benzoyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.05,10]nonadeca-5,7,9,11-tetraen-15-one?
(2S,3S,13R,14R)-3-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 (2S,3S,13R,14R)-3-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 21239730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).