(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one

C16H15NO3 — CID 690863

IUPAC(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
SMILESO=C1[C@H]2OC[C@H](O2)[C@@H]2[C@H]1CN1c3ccccc3C=C[C@@H]21
InChIInChI=1S/C16H15NO3/c18-15-10-7-17-11-4-2-1-3-9(11)5-6-12(17)14(10)13-8-19-16(15)20-13/h1-6,10,12-14,16H,7-8H2/t10-,12+,13+,14-,16+/m1/s1
InChIKeySWLDLJACBAJQAY-QUZFFSQCSA-N
MW269.30 g/mol
LogP1.46
Rot. Bonds

About (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one

(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one (PubChem CID 690863) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one.

Molecular Properties

Compound Name(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
PubChem CID690863
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one
SMILESO=C1[C@H]2OC[C@H](O2)[C@@H]2[C@H]1CN1c3ccccc3C=C[C@@H]21
InChIInChI=1S/C16H15NO3/c18-15-10-7-17-11-4-2-1-3-9(11)5-6-12(17)14(10)13-8-19-16(15)20-13/h1-6,10,12-14,16H,7-8H2/t10-,12+,13+,14-,16+/m1/s1
InChIKeySWLDLJACBAJQAY-QUZFFSQCSA-N
XLogP1.46
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
The IUPAC name of (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one (CID 690863) is (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one.
What is the SMILES notation for (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
The canonical SMILES for (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one is O=C1[C@H]2OC[C@H](O2)[C@@H]2[C@H]1CN1c3ccccc3C=C[C@@H]21.
What is the InChIKey of (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
The InChIKey is SWLDLJACBAJQAY-QUZFFSQCSA-N. The full InChI is InChI=1S/C16H15NO3/c18-15-10-7-17-11-4-2-1-3-9(11)5-6-12(17)14(10)13-8-19-16(15)20-13/h1-6,10,12-14,16H,7-8H2/t10-,12+,13+,14-,16+/m1/s1.
What are the key properties of (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one?
(1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one has a molecular weight of 269.30 g/mol, XLogP of 1.46, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2R,3S,14S,16S)-17,19-dioxa-12-azapentacyclo[14.2.1.02,14.03,12.06,11]nonadeca-4,6,8,10-tetraen-15-one is sourced from PubChem (CID 690863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).