(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

C22H25FN2O — CID 10450674

IUPAC(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCC3)c(F)c1
InChIInChI=1S/C22H25FN2O/c1-26-16-5-6-17(20(23)12-16)15-10-14-4-2-3-9-25-21-7-8-24-13-19(21)18(11-15)22(14)25/h5-6,10-12,19,21,24H,2-4,7-9,13H2,1H3/t19-,21-/m0/s1
InChIKeyBKHJPPGDFPORNQ-FPOVZHCZSA-N
MW352.45 g/mol
LogP4.10
Rot. Bonds2

About (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene

(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (PubChem CID 10450674) has the molecular formula C22H25FN2O and a molecular weight of 352.45 g/mol. Its IUPAC name is (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.

Molecular Properties

Compound Name(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
PubChem CID10450674
Molecular FormulaC22H25FN2O
Molecular Weight352.45 g/mol
Exact Mass352.20
IUPAC Name(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCC3)c(F)c1
InChIInChI=1S/C22H25FN2O/c1-26-16-5-6-17(20(23)12-16)15-10-14-4-2-3-9-25-21-7-8-24-13-19(21)18(11-15)22(14)25/h5-6,10-12,19,21,24H,2-4,7-9,13H2,1H3/t19-,21-/m0/s1
InChIKeyBKHJPPGDFPORNQ-FPOVZHCZSA-N
XLogP4.10
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.45
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene with MolForge

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Related Compounds

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CID 44306183
7-(2-Ethoxy-phenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
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CID 134137640
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CID 3105304
9-(2-Ethoxy-phenyl)-2,3,4,5,11,11a-hexahydro-1H-[1,4]diazepino[1,7-a]indole
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(1S,15S,17S)-17-ethyl-7-methoxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-4(9),5,7-triene
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CID 72715002
(2S,3S,4R)-6-ethyl-4-(4-methoxyphenyl)-3-methyl-2-phenyl-1,2,3,4-tetrahydroquinoline
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1-[(4R)-4-anilino-6-(4-methoxyphenyl)-3,4-dihydro-2H-quinolin-1-yl]ethanone
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[(3aR,4S,9bR)-8-(3-fluorophenyl)-1-[(2-methoxyphenyl)methyl]-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
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Frequently Asked Questions

What is the IUPAC name of (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The IUPAC name of (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene (CID 10450674) is (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene.
What is the SMILES notation for (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The canonical SMILES for (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CCCC3)c(F)c1.
What is the InChIKey of (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
The InChIKey is BKHJPPGDFPORNQ-FPOVZHCZSA-N. The full InChI is InChI=1S/C22H25FN2O/c1-26-16-5-6-17(20(23)12-16)15-10-14-4-2-3-9-25-21-7-8-24-13-19(21)18(11-15)22(14)25/h5-6,10-12,19,21,24H,2-4,7-9,13H2,1H3/t19-,21-/m0/s1.
What are the key properties of (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene?
(11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene has a molecular weight of 352.45 g/mol, XLogP of 4.10, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (11S,16R)-3-(2-fluoro-4-methoxyphenyl)-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene is sourced from PubChem (CID 10450674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).