1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one

C17H21NO4 — CID 71012638

IUPAC1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one
SMILESCCCC(=O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN[C@H](C3)[C@H]2O
InChIInChI=1S/C17H21NO4/c1-2-3-12(20)16-17-6-7-18-10(15(17)21)8-9-4-5-11(19)14(22-16)13(9)17/h4-5,10,15-16,18-19,21H,2-3,6-8H2,1H3/t10-,15-,16+,17-/m1/s1
InChIKeyWKOUXSWQQLRDKV-PEWLAIEXSA-N
MW303.36 g/mol
LogP1.04
Rot. Bonds3

About 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one

1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one (PubChem CID 71012638) has the molecular formula C17H21NO4 and a molecular weight of 303.36 g/mol. Its IUPAC name is 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one.

Molecular Properties

Compound Name1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one
PubChem CID71012638
Molecular FormulaC17H21NO4
Molecular Weight303.36 g/mol
Exact Mass303.15
IUPAC Name1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one
SMILESCCCC(=O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN[C@H](C3)[C@H]2O
InChIInChI=1S/C17H21NO4/c1-2-3-12(20)16-17-6-7-18-10(15(17)21)8-9-4-5-11(19)14(22-16)13(9)17/h4-5,10,15-16,18-19,21H,2-3,6-8H2,1H3/t10-,15-,16+,17-/m1/s1
InChIKeyWKOUXSWQQLRDKV-PEWLAIEXSA-N
XLogP1.04
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one?
The IUPAC name of 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one (CID 71012638) is 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one.
What is the SMILES notation for 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one?
The canonical SMILES for 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one is CCCC(=O)[C@@H]1Oc2c(O)ccc3c2[C@@]12CCN[C@H](C3)[C@H]2O.
What is the InChIKey of 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one?
The InChIKey is WKOUXSWQQLRDKV-PEWLAIEXSA-N. The full InChI is InChI=1S/C17H21NO4/c1-2-3-12(20)16-17-6-7-18-10(15(17)21)8-9-4-5-11(19)14(22-16)13(9)17/h4-5,10,15-16,18-19,21H,2-3,6-8H2,1H3/t10-,15-,16+,17-/m1/s1.
What are the key properties of 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one?
1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one has a molecular weight of 303.36 g/mol, XLogP of 1.04, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1R,2R,10R,15S)-5,15-dihydroxy-3-oxa-11-azatetracyclo[6.5.1.11,10.04,14]pentadeca-4,6,8(14)-trien-2-yl]butan-1-one is sourced from PubChem (CID 71012638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).