(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

C17H19NO3 — CID 100872960

IUPAC(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESC/C(O)=C1/C(=O)N[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3
InChIInChI=1S/C17H19NO3/c1-10(19)14-15-11-6-2-3-8-13(11)21-17(18-16(14)20)9-5-4-7-12(15)17/h2-3,6,8,12,15,19H,4-5,7,9H2,1H3,(H,18,20)/b14-10-/t12-,15+,17+/m0/s1
InChIKeyVZDPNLFNLDPKLM-BAEQJJFRSA-N
MW285.34 g/mol
LogP3.01
Rot. Bonds

About (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one

(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (PubChem CID 100872960) has the molecular formula C17H19NO3 and a molecular weight of 285.34 g/mol. Its IUPAC name is (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.

Molecular Properties

Compound Name(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
PubChem CID100872960
Molecular FormulaC17H19NO3
Molecular Weight285.34 g/mol
Exact Mass285.14
IUPAC Name(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
SMILESC/C(O)=C1/C(=O)N[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3
InChIInChI=1S/C17H19NO3/c1-10(19)14-15-11-6-2-3-8-13(11)21-17(18-16(14)20)9-5-4-7-12(15)17/h2-3,6,8,12,15,19H,4-5,7,9H2,1H3,(H,18,20)/b14-10-/t12-,15+,17+/m0/s1
InChIKeyVZDPNLFNLDPKLM-BAEQJJFRSA-N
XLogP3.01
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.34
LogP ≤ 53.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(17Z)-17-(1-hydroxyethylidene)-4-methoxy-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3(8),4,6-trien-16-one
CID 54711717
(1R,9R,10R,17Z)-17-[(E)-3-(4-chlorophenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98668327
(17Z)-17-[(E)-3-(4-ethoxy-3-methoxyphenyl)-1-hydroxyprop-2-enylidene]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 54735530
(1R,9R,10S,17S)-17-acetyl-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 98554279
(1R,9R,10S)-2-oxa-14,16-diazatetracyclo[7.4.3.01,10.03,8]hexadeca-3,5,7-triene-15-thione
CID 100822502
(1R,9R,10R,17S)-N-(3-methylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581055
(1R,9R,10S,17S)-N-(2-methoxyphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 100888965
(1S,9S,10R,17R)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 98135605
(1R,9R,10R,17S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 124581051
(1S,9R,10S,17S)-N-(2,5-dimethylphenyl)-16-oxo-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-triene-17-carboxamide
CID 6557552
17-[(E)-3-(2,3,4-trimethoxyphenyl)prop-2-enoyl]-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one
CID 44509775
(4aS,10bS)-4a-methyl-1,2,3,4,5,10b-hexahydrophenanthridin-6-one
CID 706828

Frequently Asked Questions

What is the IUPAC name of (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The IUPAC name of (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one (CID 100872960) is (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one.
What is the SMILES notation for (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The canonical SMILES for (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is C/C(O)=C1/C(=O)N[C@@]23CCCC[C@H]2[C@H]1c1ccccc1O3.
What is the InChIKey of (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
The InChIKey is VZDPNLFNLDPKLM-BAEQJJFRSA-N. The full InChI is InChI=1S/C17H19NO3/c1-10(19)14-15-11-6-2-3-8-13(11)21-17(18-16(14)20)9-5-4-7-12(15)17/h2-3,6,8,12,15,19H,4-5,7,9H2,1H3,(H,18,20)/b14-10-/t12-,15+,17+/m0/s1.
What are the key properties of (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one?
(1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one has a molecular weight of 285.34 g/mol, XLogP of 3.01, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,10S,17Z)-17-(1-hydroxyethylidene)-2-oxa-15-azatetracyclo[7.5.3.01,10.03,8]heptadeca-3,5,7-trien-16-one is sourced from PubChem (CID 100872960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).