N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide

C19H19FN2O3 — CID 139216132

IUPACN-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1C[C@@H]2N(C(=O)[C@@H]3C[C@H]4C=C[C@@]23O4)c2ccc(F)cc21
InChIInChI=1S/C19H19FN2O3/c1-10(23)21(2)16-9-17-19-6-5-12(25-19)8-14(19)18(24)22(17)15-4-3-11(20)7-13(15)16/h3-7,12,14,16-17H,8-9H2,1-2H3/t12-,14+,16+,17+,19+/m1/s1
InChIKeyXFOHCDKSVUMORD-BFZFGAJUSA-N
MW342.37 g/mol
LogP2.18
Rot. Bonds1

About N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide

N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide (PubChem CID 139216132) has the molecular formula C19H19FN2O3 and a molecular weight of 342.37 g/mol. Its IUPAC name is N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide.

Molecular Properties

Compound NameN-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide
PubChem CID139216132
Molecular FormulaC19H19FN2O3
Molecular Weight342.37 g/mol
Exact Mass342.14
IUPAC NameN-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide
SMILESCC(=O)N(C)[C@H]1C[C@@H]2N(C(=O)[C@@H]3C[C@H]4C=C[C@@]23O4)c2ccc(F)cc21
InChIInChI=1S/C19H19FN2O3/c1-10(23)21(2)16-9-17-19-6-5-12(25-19)8-14(19)18(24)22(17)15-4-3-11(20)7-13(15)16/h3-7,12,14,16-17H,8-9H2,1-2H3/t12-,14+,16+,17+,19+/m1/s1
InChIKeyXFOHCDKSVUMORD-BFZFGAJUSA-N
XLogP2.18
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.37
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide?
The IUPAC name of N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide (CID 139216132) is N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide.
What is the SMILES notation for N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide?
The canonical SMILES for N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide is CC(=O)N(C)[C@H]1C[C@@H]2N(C(=O)[C@@H]3C[C@H]4C=C[C@@]23O4)c2ccc(F)cc21.
What is the InChIKey of N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide?
The InChIKey is XFOHCDKSVUMORD-BFZFGAJUSA-N. The full InChI is InChI=1S/C19H19FN2O3/c1-10(23)21(2)16-9-17-19-6-5-12(25-19)8-14(19)18(24)22(17)15-4-3-11(20)7-13(15)16/h3-7,12,14,16-17H,8-9H2,1-2H3/t12-,14+,16+,17+,19+/m1/s1.
What are the key properties of N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide?
N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide has a molecular weight of 342.37 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S,4S,13R,15S)-7-fluoro-12-oxo-18-oxa-11-azapentacyclo[13.2.1.01,13.02,11.05,10]octadeca-5(10),6,8,16-tetraen-4-yl]-N-methylacetamide is sourced from PubChem (CID 139216132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).