(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione

C16H15NO3 — CID 638855

IUPAC(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione
SMILESO=C1O[C@H]2c3ccccc3C(=O)N2[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C16H15NO3/c18-14-10-3-1-2-4-11(10)15-17(14)13-9-6-5-8(7-9)12(13)16(19)20-15/h1-4,8-9,12-13,15H,5-7H2/t8-,9+,12+,13-,15-/m0/s1
InChIKeyZABNSYLERNHBAW-LLSOINDXSA-N
MW269.30 g/mol
LogP2.11
Rot. Bonds

About (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione

(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione (PubChem CID 638855) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione.

Molecular Properties

Compound Name(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione
PubChem CID638855
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione
SMILESO=C1O[C@H]2c3ccccc3C(=O)N2[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12
InChIInChI=1S/C16H15NO3/c18-14-10-3-1-2-4-11(10)15-17(14)13-9-6-5-8(7-9)12(13)16(19)20-15/h1-4,8-9,12-13,15H,5-7H2/t8-,9+,12+,13-,15-/m0/s1
InChIKeyZABNSYLERNHBAW-LLSOINDXSA-N
XLogP2.11
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione?
The IUPAC name of (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione (CID 638855) is (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione.
What is the SMILES notation for (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione?
The canonical SMILES for (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione is O=C1O[C@H]2c3ccccc3C(=O)N2[C@H]2[C@@H]3CC[C@@H](C3)[C@@H]12.
What is the InChIKey of (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione?
The InChIKey is ZABNSYLERNHBAW-LLSOINDXSA-N. The full InChI is InChI=1S/C16H15NO3/c18-14-10-3-1-2-4-11(10)15-17(14)13-9-6-5-8(7-9)12(13)16(19)20-15/h1-4,8-9,12-13,15H,5-7H2/t8-,9+,12+,13-,15-/m0/s1.
What are the key properties of (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione?
(1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione has a molecular weight of 269.30 g/mol, XLogP of 2.11, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,2S,11S,14R,15S)-12-oxa-3-azapentacyclo[13.2.1.02,14.03,11.05,10]octadeca-5,7,9-triene-4,13-dione is sourced from PubChem (CID 638855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).