(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

C18H17NO4 — CID 7564970

IUPAC(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(=O)[C@H]1[C@H]2[C@H](C(=O)[C@@H]3OC[C@H]2O3)[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C18H17NO4/c1-9(20)15-13-12-8-22-18(23-12)17(21)14(13)16-11-5-3-2-4-10(11)6-7-19(15)16/h2-7,12-16,18H,8H2,1H3/t12-,13-,14+,15+,16+,18-/m1/s1
InChIKeyHQLNHYMBWSJHJX-DWTVNWJMSA-N
MW311.34 g/mol
LogP1.54
Rot. Bonds1

About (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one

(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (PubChem CID 7564970) has the molecular formula C18H17NO4 and a molecular weight of 311.34 g/mol. Its IUPAC name is (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.

Molecular Properties

Compound Name(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
PubChem CID7564970
Molecular FormulaC18H17NO4
Molecular Weight311.34 g/mol
Exact Mass311.12
IUPAC Name(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one
SMILESCC(=O)[C@H]1[C@H]2[C@H](C(=O)[C@@H]3OC[C@H]2O3)[C@@H]2c3ccccc3C=CN12
InChIInChI=1S/C18H17NO4/c1-9(20)15-13-12-8-22-18(23-12)17(21)14(13)16-11-5-3-2-4-10(11)6-7-19(15)16/h2-7,12-16,18H,8H2,1H3/t12-,13-,14+,15+,16+,18-/m1/s1
InChIKeyHQLNHYMBWSJHJX-DWTVNWJMSA-N
XLogP1.54
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The IUPAC name of (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one (CID 7564970) is (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one.
What is the SMILES notation for (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The canonical SMILES for (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is CC(=O)[C@H]1[C@H]2[C@H](C(=O)[C@@H]3OC[C@H]2O3)[C@@H]2c3ccccc3C=CN12.
What is the InChIKey of (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
The InChIKey is HQLNHYMBWSJHJX-DWTVNWJMSA-N. The full InChI is InChI=1S/C18H17NO4/c1-9(20)15-13-12-8-22-18(23-12)17(21)14(13)16-11-5-3-2-4-10(11)6-7-19(15)16/h2-7,12-16,18H,8H2,1H3/t12-,13-,14+,15+,16+,18-/m1/s1.
What are the key properties of (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one?
(1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one has a molecular weight of 311.34 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,3R,13R,14S,16R)-3-acetyl-17,19-dioxa-4-azapentacyclo[14.2.1.02,14.04,13.07,12]nonadeca-5,7,9,11-tetraen-15-one is sourced from PubChem (CID 7564970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).