(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

C32H37F2NO2 — CID 126502082

IUPAC(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
SMILESC[C@]12CC=C3C=C4CC[C@H]([N+](C)([O-])CC(F)F)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C32H37F2NO2/c1-30-14-13-25-18-24-9-10-26(35(2,36)20-29(33)34)19-31(24)15-16-32(25,37-31)28(30)12-11-27(30)23-8-7-21-5-3-4-6-22(21)17-23/h3-8,13,17-18,26-29H,9-12,14-16,19-20H2,1-2H3/t26-,27+,28+,30+,31+,32+,35?/m0/s1
InChIKeyBCSBMEIVMSIRDU-LURHEFQJSA-N
MW505.65 g/mol
LogP7.66
Rot. Bonds4

About (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide

(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (PubChem CID 126502082) has the molecular formula C32H37F2NO2 and a molecular weight of 505.65 g/mol. Its IUPAC name is (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide.

Molecular Properties

Compound Name(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
PubChem CID126502082
Molecular FormulaC32H37F2NO2
Molecular Weight505.65 g/mol
Exact Mass505.28
IUPAC Name(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
SMILESC[C@]12CC=C3C=C4CC[C@H]([N+](C)([O-])CC(F)F)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1
InChIInChI=1S/C32H37F2NO2/c1-30-14-13-25-18-24-9-10-26(35(2,36)20-29(33)34)19-31(24)15-16-32(25,37-31)28(30)12-11-27(30)23-8-7-21-5-3-4-6-22(21)17-23/h3-8,13,17-18,26-29H,9-12,14-16,19-20H2,1-2H3/t26-,27+,28+,30+,31+,32+,35?/m0/s1
InChIKeyBCSBMEIVMSIRDU-LURHEFQJSA-N
XLogP7.66
TPSA32.29 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.65
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

Analyze (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide with MolForge

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Related Compounds

(2R,5S,6R,14R,16R)-N,6-dimethyl-5-naphthalen-2-yl-N-(trideuteriomethyl)-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 157201699
(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide
CID 126502086
(1S,2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-ol
CID 134590200
(1S,2R,5S,6R,14S,16R)-N-cyclopropyl-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502014
7-[(2R,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-7-azabicyclo[2.2.1]heptane
CID 134506329
(1S,2R,5S,6R,14S,16R)-N-(2-fluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502010
(1S,2R,5S,6R,14R,16R)-N-ethyl-6-methyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502005
4-[(2R,5S,6R,14R,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
CID 134506422
4-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]-4-oxidomorpholin-4-ium
CID 126502067
(1S,2R,5S,6R,14S)-N,6-dimethyl-5-naphthalen-2-yl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 160528441
1-[(1S,2R,5S,6R,14S,16R)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]pyrrolidine
CID 126501996
1-[(1S,2R,5S,6R,14S)-6-methyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]azetidin-3-ol
CID 159457175

Frequently Asked Questions

What is the IUPAC name of (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The IUPAC name of (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide (CID 126502082) is (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide.
What is the SMILES notation for (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The canonical SMILES for (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is C[C@]12CC=C3C=C4CC[C@H]([N+](C)([O-])CC(F)F)C[C@]45CC[C@]3(O5)[C@@H]1CC[C@@H]2c1ccc2ccccc2c1.
What is the InChIKey of (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
The InChIKey is BCSBMEIVMSIRDU-LURHEFQJSA-N. The full InChI is InChI=1S/C32H37F2NO2/c1-30-14-13-25-18-24-9-10-26(35(2,36)20-29(33)34)19-31(24)15-16-32(25,37-31)28(30)12-11-27(30)23-8-7-21-5-3-4-6-22(21)17-23/h3-8,13,17-18,26-29H,9-12,14-16,19-20H2,1-2H3/t26-,27+,28+,30+,31+,32+,35?/m0/s1.
What are the key properties of (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide?
(1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide has a molecular weight of 505.65 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,2R,5S,6R,14S,16R)-N-(2,2-difluoroethyl)-N,6-dimethyl-5-naphthalen-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine oxide is sourced from PubChem (CID 126502082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).