(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide

C19H22BrNO3 — CID 11773739

IUPAC(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide
SMILESCN(C)C(=O)C1CC2=CC(=O)C[C@@]23[C@@H]2O[C@@H]4[C@@H](Br)[C@H]5C[C@@H]4[C@@H]2[C@H]5[C@@H]13
InChIInChI=1S/C19H22BrNO3/c1-21(2)18(23)11-4-7-3-8(22)6-19(7)14(11)12-9-5-10-13(12)17(19)24-16(10)15(9)20/h3,9-17H,4-6H2,1-2H3/t9-,10+,11?,12-,13+,14+,15-,16-,17+,19+/m0/s1
InChIKeyKYXBMUFFXRCTCE-WSJDHMLNSA-N
MW392.29 g/mol
LogP2.02
Rot. Bonds1

About (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide

(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide (PubChem CID 11773739) has the molecular formula C19H22BrNO3 and a molecular weight of 392.29 g/mol. Its IUPAC name is (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide.

Molecular Properties

Compound Name(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide
PubChem CID11773739
Molecular FormulaC19H22BrNO3
Molecular Weight392.29 g/mol
Exact Mass391.08
IUPAC Name(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide
SMILESCN(C)C(=O)C1CC2=CC(=O)C[C@@]23[C@@H]2O[C@@H]4[C@@H](Br)[C@H]5C[C@@H]4[C@@H]2[C@H]5[C@@H]13
InChIInChI=1S/C19H22BrNO3/c1-21(2)18(23)11-4-7-3-8(22)6-19(7)14(11)12-9-5-10-13(12)17(19)24-16(10)15(9)20/h3,9-17H,4-6H2,1-2H3/t9-,10+,11?,12-,13+,14+,15-,16-,17+,19+/m0/s1
InChIKeyKYXBMUFFXRCTCE-WSJDHMLNSA-N
XLogP2.02
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.29
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide?
The IUPAC name of (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide (CID 11773739) is (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide.
What is the SMILES notation for (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide?
The canonical SMILES for (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide is CN(C)C(=O)C1CC2=CC(=O)C[C@@]23[C@@H]2O[C@@H]4[C@@H](Br)[C@H]5C[C@@H]4[C@@H]2[C@H]5[C@@H]13.
What is the InChIKey of (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide?
The InChIKey is KYXBMUFFXRCTCE-WSJDHMLNSA-N. The full InChI is InChI=1S/C19H22BrNO3/c1-21(2)18(23)11-4-7-3-8(22)6-19(7)14(11)12-9-5-10-13(12)17(19)24-16(10)15(9)20/h3,9-17H,4-6H2,1-2H3/t9-,10+,11?,12-,13+,14+,15-,16-,17+,19+/m0/s1.
What are the key properties of (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide?
(1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide has a molecular weight of 392.29 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,4S,5S,6S,8R,9S,10R,11S)-5-bromo-N,N-dimethyl-16-oxo-3-oxahexacyclo[9.6.0.01,14.02,9.04,8.06,10]heptadec-14-ene-12-carboxamide is sourced from PubChem (CID 11773739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).