(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene

C20H21FN2O — CID 10087625

IUPAC(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(F)c1
InChIInChI=1S/C20H21FN2O/c1-24-14-2-3-15(18(21)10-14)13-8-12-5-7-23-19-4-6-22-11-17(19)16(9-13)20(12)23/h2-3,8-10,17,19,22H,4-7,11H2,1H3/t17-,19-/m0/s1
InChIKeyQCCPLYQWIPOMRL-HKUYNNGSSA-N
MW324.40 g/mol
LogP3.32
Rot. Bonds2

About (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene

(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (PubChem CID 10087625) has the molecular formula C20H21FN2O and a molecular weight of 324.40 g/mol. Its IUPAC name is (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene.

Molecular Properties

Compound Name(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
PubChem CID10087625
Molecular FormulaC20H21FN2O
Molecular Weight324.40 g/mol
Exact Mass324.16
IUPAC Name(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
SMILESCOc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(F)c1
InChIInChI=1S/C20H21FN2O/c1-24-14-2-3-15(18(21)10-14)13-8-12-5-7-23-19-4-6-22-11-17(19)16(9-13)20(12)23/h2-3,8-10,17,19,22H,4-7,11H2,1H3/t17-,19-/m0/s1
InChIKeyQCCPLYQWIPOMRL-HKUYNNGSSA-N
XLogP3.32
TPSA24.50 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.40
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(3aR,6aR)-1-(4''-Methoxy-biphenyl-4-yl)-5-methyl-octahydro-pyrrolo[3,4-b]pyrrole
CID 24743580
CID 59012632
CID 59012632
(4aR,9bR)-8-fluoro-5-(4-fluorophenyl)-2-[(E)-4-(4-methoxyphenyl)but-3-enyl]-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indole
CID 44306183
[(3aS,4R,9bS)-1-[(2-fluorophenyl)methyl]-8-(4-methoxyphenyl)-2,3,3a,4,5,9b-hexahydropyrrolo[3,2-c]quinolin-4-yl]methanol
CID 60193151
(2R,7S)-13-[4-methoxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10022282
(11S,16R)-3-[4-methoxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10069686
(2R,7S)-13-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10092507
tert-butyl (6aS,10aR)-2-[4-methoxy-2-(trifluoromethyl)phenyl]-4,5,7,8,10,10a-hexahydropyrido[4,3-b] pyrrolo[3,2, l-hi]indole-9(6aH)-carboxylate
CID 10322667
tert-butyl (6aS,10aR)-2-(5-fluoro-4-methoxy-2-methylphenyl)-4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10388444
(11S,16R)-3-[4-propan-2-yloxy-2-(trifluoromethyl)phenyl]-10,14-diazatetracyclo[8.6.1.05,17.011,16]heptadeca-1,3,5(17)-triene
CID 10410444
(2R,7S)-13-(5-fluoro-4-methoxy-2-methylphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene
CID 10427257
tert-butyl (6aS,10aR)-2-[4-ethoxy-2-(trifluoromethyl)phenyl]4,5,7,8,10,10a-hexahydropyrido[4,3-b]pyrrolo[3,2,1-hi]indole-9(6aH)-carboxylate
CID 10435595

Frequently Asked Questions

What is the IUPAC name of (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The IUPAC name of (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene (CID 10087625) is (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene.
What is the SMILES notation for (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The canonical SMILES for (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene is COc1ccc(-c2cc3c4c(c2)[C@@H]2CNCC[C@@H]2N4CC3)c(F)c1.
What is the InChIKey of (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
The InChIKey is QCCPLYQWIPOMRL-HKUYNNGSSA-N. The full InChI is InChI=1S/C20H21FN2O/c1-24-14-2-3-15(18(21)10-14)13-8-12-5-7-23-19-4-6-22-11-17(19)16(9-13)20(12)23/h2-3,8-10,17,19,22H,4-7,11H2,1H3/t17-,19-/m0/s1.
What are the key properties of (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene?
(2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene has a molecular weight of 324.40 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7S)-13-(2-fluoro-4-methoxyphenyl)-4,8-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(14),11(15),12-triene is sourced from PubChem (CID 10087625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).