13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

C26H23F2N5O3 — CID 177152368

IUPAC13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
SMILESCOc1cc(O[C@@H]2CCN(c3cc4c(=O)n5c(nc4c(-c4ccc(F)cc4F)n3)CCC5)C2)ccn1
InChIInChI=1S/C26H23F2N5O3/c1-35-23-12-16(6-8-29-23)36-17-7-10-32(14-17)22-13-19-25(30-21-3-2-9-33(21)26(19)34)24(31-22)18-5-4-15(27)11-20(18)28/h4-6,8,11-13,17H,2-3,7,9-10,14H2,1H3/t17-/m1/s1
InChIKeyUDXDHTKOOVRJFV-QGZVFWFLSA-N
MW491.50 g/mol
LogP3.74
Rot. Bonds5

About 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one

13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (PubChem CID 177152368) has the molecular formula C26H23F2N5O3 and a molecular weight of 491.50 g/mol. Its IUPAC name is 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.

Molecular Properties

Compound Name13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
PubChem CID177152368
Molecular FormulaC26H23F2N5O3
Molecular Weight491.50 g/mol
Exact Mass491.18
IUPAC Name13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
SMILESCOc1cc(O[C@@H]2CCN(c3cc4c(=O)n5c(nc4c(-c4ccc(F)cc4F)n3)CCC5)C2)ccn1
InChIInChI=1S/C26H23F2N5O3/c1-35-23-12-16(6-8-29-23)36-17-7-10-32(14-17)22-13-19-25(30-21-3-2-9-33(21)26(19)34)24(31-22)18-5-4-15(27)11-20(18)28/h4-6,8,11-13,17H,2-3,7,9-10,14H2,1H3/t17-/m1/s1
InChIKeyUDXDHTKOOVRJFV-QGZVFWFLSA-N
XLogP3.74
TPSA82.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.50
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one with MolForge

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Related Compounds

11-[2,2-difluoro-6-(2-methyl-4-pyridinyl)morpholin-4-yl]-13-(2,4-difluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152292
13-(4-chloro-2-fluorophenyl)-11-[(2R)-2-(2-methyl-4-pyridinyl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151970
13-(2,4-difluorophenyl)-11-[(2R)-2-methyl-6-(2-methyl-4-pyridinyl)oxan-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151909
13-(2-fluoro-4-methylphenyl)-11-[(2S)-2-(1-methylpyrazol-4-yl)morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152250
8-(4-chloro-2-fluorophenyl)-6-[(2S)-2-(2-methoxy-4-pyridinyl)morpholin-4-yl]-2,3-dimethylpyrido[3,4-d]pyrimidin-4-one
CID 172611966
11-[2-[(E)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]-6-methylmorpholin-4-yl]-13-(4-chloro-2-fluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177151779
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[[1-(methoxymethyl)cyclopropyl]methyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152308
11-[2-[(E)-1-amino-3-methyliminoprop-1-en-2-yl]morpholin-4-yl]-13-(2,4,5-trifluorophenyl)-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152020
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;(Z)-3-[3-(methoxymethyl)cyclobutyl]iminoprop-1-en-1-amine
CID 177151831
7-(4-chloro-2-fluorophenyl)-5-morpholin-4-yl-1,6,9-triazatricyclo[8.4.0.03,8]tetradeca-3,5,7,9-tetraen-2-one;(Z)-3-cyclopropyliminoprop-1-en-1-amine
CID 177152157
13-(4-chloro-2-fluorophenyl)-11-[(2S)-2-[1-[2-(1,1-dioxothietan-3-yl)ethyl]pyrazol-4-yl]morpholin-4-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one
CID 177152057
13-(4-chloro-2-fluorophenyl)-11-morpholin-4-yl-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one;1-(spiro[3.3]heptan-2-ylmethyl)pyrazole
CID 177152134

Frequently Asked Questions

What is the IUPAC name of 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The IUPAC name of 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one (CID 177152368) is 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one.
What is the SMILES notation for 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The canonical SMILES for 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is COc1cc(O[C@@H]2CCN(c3cc4c(=O)n5c(nc4c(-c4ccc(F)cc4F)n3)CCC5)C2)ccn1.
What is the InChIKey of 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
The InChIKey is UDXDHTKOOVRJFV-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H23F2N5O3/c1-35-23-12-16(6-8-29-23)36-17-7-10-32(14-17)22-13-19-25(30-21-3-2-9-33(21)26(19)34)24(31-22)18-5-4-15(27)11-20(18)28/h4-6,8,11-13,17H,2-3,7,9-10,14H2,1H3/t17-/m1/s1.
What are the key properties of 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one?
13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one has a molecular weight of 491.50 g/mol, XLogP of 3.74, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(2,4-difluorophenyl)-11-[(3R)-3-[(2-methoxy-4-pyridinyl)oxy]pyrrolidin-1-yl]-2,7,12-triazatricyclo[7.4.0.03,7]trideca-1(13),2,9,11-tetraen-8-one is sourced from PubChem (CID 177152368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).