(2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile

C22H20N2O3 — CID 10713543

IUPAC(2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C3Oc4ccccc4N3[C@@H]3OCCC[C@@H]32)cc1
InChIInChI=1S/C22H20N2O3/c1-25-15-10-8-14(9-11-15)20-16-5-4-12-26-21(16)24-18-6-2-3-7-19(18)27-22(24)17(20)13-23/h2-3,6-11,16,20-21H,4-5,12H2,1H3/t16-,20+,21-/m1/s1
InChIKeyFCUZWTVDGHEUBF-TYCQWZJGSA-N
MW360.41 g/mol
LogP4.18
Rot. Bonds2

About (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile

(2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile (PubChem CID 10713543) has the molecular formula C22H20N2O3 and a molecular weight of 360.41 g/mol. Its IUPAC name is (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile.

Molecular Properties

Compound Name(2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile
PubChem CID10713543
Molecular FormulaC22H20N2O3
Molecular Weight360.41 g/mol
Exact Mass360.15
IUPAC Name(2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile
SMILESCOc1ccc([C@@H]2C(C#N)=C3Oc4ccccc4N3[C@@H]3OCCC[C@@H]32)cc1
InChIInChI=1S/C22H20N2O3/c1-25-15-10-8-14(9-11-15)20-16-5-4-12-26-21(16)24-18-6-2-3-7-19(18)27-22(24)17(20)13-23/h2-3,6-11,16,20-21H,4-5,12H2,1H3/t16-,20+,21-/m1/s1
InChIKeyFCUZWTVDGHEUBF-TYCQWZJGSA-N
XLogP4.18
TPSA54.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.41
LogP ≤ 54.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile with MolForge

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Related Compounds

(1S,2S,3R)-1-(4-methoxyphenyl)-2-methyl-3-(4-methylphenyl)-2,3-dihydro-1H-pyrido[2,1-b][1,3]benzoxazole-4-carbonitrile
CID 10597587
(11R,15S,16S)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
CID 100921771
(11R,15S,16R)-16-(4-methoxyphenyl)-8,13-dioxa-1,10-diazatetracyclo[7.7.0.02,7.011,15]hexadeca-2,4,6,9-tetraen-12-one
CID 100921778
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CID 11369917
2-(4-methoxyphenoxy)oxolane
CID 135060561
2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
CID 12990190
(1R,13R)-10,20-dioxa-3-azapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-4,6,8,11,14,16,18-heptaene-12-carbonitrile
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[2-amino-3-cyano-4-(4-methoxyphenyl)-4H-chromen-7-yl] benzoate
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(6R)-4-amino-2-cyclohexyl-6-(4-methoxyphenyl)-1,3-dioxo-6,6a-dihydrocyclopenta[c]pyrrole-3a,5-dicarbonitrile
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(4R)-7-hydroxy-4-(4-methoxyphenyl)-2-(morpholin-4-ylmethylideneamino)-4H-chromene-3-carbonitrile
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CID 27261685

Frequently Asked Questions

What is the IUPAC name of (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile?
The IUPAC name of (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile (CID 10713543) is (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile.
What is the SMILES notation for (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile?
The canonical SMILES for (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile is COc1ccc([C@@H]2C(C#N)=C3Oc4ccccc4N3[C@@H]3OCCC[C@@H]32)cc1.
What is the InChIKey of (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile?
The InChIKey is FCUZWTVDGHEUBF-TYCQWZJGSA-N. The full InChI is InChI=1S/C22H20N2O3/c1-25-15-10-8-14(9-11-15)20-16-5-4-12-26-21(16)24-18-6-2-3-7-19(18)27-22(24)17(20)13-23/h2-3,6-11,16,20-21H,4-5,12H2,1H3/t16-,20+,21-/m1/s1.
What are the key properties of (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile?
(2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile has a molecular weight of 360.41 g/mol, XLogP of 4.18, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,7R,8R)-8-(4-methoxyphenyl)-3,11-dioxa-1-azatetracyclo[8.7.0.02,7.012,17]heptadeca-9,12,14,16-tetraene-9-carbonitrile is sourced from PubChem (CID 10713543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).