(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione

C17H17NO3 — CID 102482111

IUPAC(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
SMILESCC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H17NO3/c1-2-11-13-9-14(19)21-16(13)15-12-6-4-3-5-10(12)7-8-18(15)17(11)20/h3-8,11,13,15-16H,2,9H2,1H3/t11-,13+,15+,16+/m0/s1
InChIKeyXBFFPPJCVWUTCN-KSZJFAHPSA-N
MW283.33 g/mol
LogP2.51
Rot. Bonds1

About (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione

(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione (PubChem CID 102482111) has the molecular formula C17H17NO3 and a molecular weight of 283.33 g/mol. Its IUPAC name is (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione.

Molecular Properties

Compound Name(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
PubChem CID102482111
Molecular FormulaC17H17NO3
Molecular Weight283.33 g/mol
Exact Mass283.12
IUPAC Name(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
SMILESCC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2[C@@H]2OC(=O)C[C@@H]21
InChIInChI=1S/C17H17NO3/c1-2-11-13-9-14(19)21-16(13)15-12-6-4-3-5-10(12)7-8-18(15)17(11)20/h3-8,11,13,15-16H,2,9H2,1H3/t11-,13+,15+,16+/m0/s1
InChIKeyXBFFPPJCVWUTCN-KSZJFAHPSA-N
XLogP2.51
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.33
LogP ≤ 52.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione with MolForge

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Related Compounds

ethyl 2-[(3R,7S,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 11450361
tert-butyl 2-[(3R,6R,8R,8aS)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
CID 11530573
ethyl 2-[(3R,7R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 15922348
(+/-)15alpha-Methyl-13alpha-8-aza-16-oxa-estra-1,3,5(10)-triene-17-one
CID 23266756
(3R,7aS,11aS)-8-methyl-3-phenyl-3,6,7,7a,10,11-hexahydro-2H-[1,3]oxazolo[2,3-j]quinolin-5-one
CID 24873613
(3aS,9bR)-4-benzyl-3a,9b-dihydro-3H-furo[3,4-c]isoquinoline-1,5-dione
CID 71551971
4-benzyl-3a,4-dihydrofuro[3,4-c]isoquinoline-1,5(3H,9bH)-dione
CID 78109124
ethyl 2-[(3R,7R,8aS)-8a-methyl-5-oxo-3-phenyl-3,6,7,8-tetrahydro-2H-[1,3]oxazolo[3,2-a]pyridin-7-yl]acetate
CID 102024519
tert-butyl 2-[(3R,6R,8S,8aR)-8-ethyl-5-oxo-3-phenyl-2,3,6,7,8,8a-hexahydro-[1,3]oxazolo[3,2-a]pyridin-6-yl]acetate
CID 102383130
chloroform;(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione
CID 139038382
3,12a-Dimethyl-3,3a,5,6,10b,11,12,12a-octahydro-1H-furo[3',4':5,6]pyrido[2,1-a]isoquinolin-1-one
CID 91732687
3-[2-(2-acetyl-1H-isoquinolin-1-yl)acetyl]-5-(3-morpholin-4-ylpropyl)oxolane-2,4-dione
CID 90865904

Frequently Asked Questions

What is the IUPAC name of (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
The IUPAC name of (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione (CID 102482111) is (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione.
What is the SMILES notation for (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
The canonical SMILES for (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione is CC[C@@H]1C(=O)N2C=Cc3ccccc3[C@@H]2[C@@H]2OC(=O)C[C@@H]21.
What is the InChIKey of (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
The InChIKey is XBFFPPJCVWUTCN-KSZJFAHPSA-N. The full InChI is InChI=1S/C17H17NO3/c1-2-11-13-9-14(19)21-16(13)15-12-6-4-3-5-10(12)7-8-18(15)17(11)20/h3-8,11,13,15-16H,2,9H2,1H3/t11-,13+,15+,16+/m0/s1.
What are the key properties of (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione?
(1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione has a molecular weight of 283.33 g/mol, XLogP of 2.51, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,12S,13R,17R)-12-ethyl-16-oxa-10-azatetracyclo[8.7.0.02,7.013,17]heptadeca-2,4,6,8-tetraene-11,15-dione is sourced from PubChem (CID 102482111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).