(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione

C14H17NO3 — CID 10377295

IUPAC(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione
SMILESO=C1CC2=C(CCN3C(=O)C[C@@H]4CCCC[C@@]243)O1
InChIInChI=1S/C14H17NO3/c16-12-7-9-3-1-2-5-14(9)10-8-13(17)18-11(10)4-6-15(12)14/h9H,1-8H2/t9-,14-/m0/s1
InChIKeyNSDARDIHFAETPR-XPTSAGLGSA-N
MW247.29 g/mol
LogP1.75
Rot. Bonds

About (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione

(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione (PubChem CID 10377295) has the molecular formula C14H17NO3 and a molecular weight of 247.29 g/mol. Its IUPAC name is (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione.

Molecular Properties

Compound Name(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione
PubChem CID10377295
Molecular FormulaC14H17NO3
Molecular Weight247.29 g/mol
Exact Mass247.12
IUPAC Name(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione
SMILESO=C1CC2=C(CCN3C(=O)C[C@@H]4CCCC[C@@]243)O1
InChIInChI=1S/C14H17NO3/c16-12-7-9-3-1-2-5-14(9)10-8-13(17)18-11(10)4-6-15(12)14/h9H,1-8H2/t9-,14-/m0/s1
InChIKeyNSDARDIHFAETPR-XPTSAGLGSA-N
XLogP1.75
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.29
LogP ≤ 51.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione?
The IUPAC name of (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione (CID 10377295) is (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione.
What is the SMILES notation for (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione?
The canonical SMILES for (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione is O=C1CC2=C(CCN3C(=O)C[C@@H]4CCCC[C@@]243)O1.
What is the InChIKey of (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione?
The InChIKey is NSDARDIHFAETPR-XPTSAGLGSA-N. The full InChI is InChI=1S/C14H17NO3/c16-12-7-9-3-1-2-5-14(9)10-8-13(17)18-11(10)4-6-15(12)14/h9H,1-8H2/t9-,14-/m0/s1.
What are the key properties of (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione?
(1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione has a molecular weight of 247.29 g/mol, XLogP of 1.75, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,12S)-5-oxa-9-azatetracyclo[7.7.0.01,12.02,6]hexadec-2(6)-ene-4,10-dione is sourced from PubChem (CID 10377295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).