4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]

C27H26N4O3 — CID 135164435

IUPAC4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
SMILESc1ccc2c(c1)OCC21CCCc2nc3ccc(-c4ccnc(OC5CCOCC5)c4)nc3n21
InChIInChI=1S/C27H26N4O3/c1-2-5-23-20(4-1)27(17-33-23)12-3-6-24-29-22-8-7-21(30-26(22)31(24)27)18-9-13-28-25(16-18)34-19-10-14-32-15-11-19/h1-2,4-5,7-9,13,16,19H,3,6,10-12,14-15,17H2
InChIKeyGHKCGZWZFNIJMP-UHFFFAOYSA-N
MW454.53 g/mol
LogP4.52
Rot. Bonds3

About 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]

4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] (PubChem CID 135164435) has the molecular formula C27H26N4O3 and a molecular weight of 454.53 g/mol. Its IUPAC name is 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran].

Molecular Properties

Compound Name4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
PubChem CID135164435
Molecular FormulaC27H26N4O3
Molecular Weight454.53 g/mol
Exact Mass454.20
IUPAC Name4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]
SMILESc1ccc2c(c1)OCC21CCCc2nc3ccc(-c4ccnc(OC5CCOCC5)c4)nc3n21
InChIInChI=1S/C27H26N4O3/c1-2-5-23-20(4-1)27(17-33-23)12-3-6-24-29-22-8-7-21(30-26(22)31(24)27)18-9-13-28-25(16-18)34-19-10-14-32-15-11-19/h1-2,4-5,7-9,13,16,19H,3,6,10-12,14-15,17H2
InChIKeyGHKCGZWZFNIJMP-UHFFFAOYSA-N
XLogP4.52
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] with MolForge

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Related Compounds

4-[(4-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl-2-pyridinyl)oxy]cyclohexan-1-ol
CID 122622214
(3R)-11-[2-(oxan-4-yloxy)-4-pyridinyl]-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraene
CID 122622144
7-[2-(oxan-4-yloxy)-4-pyridinyl]-11-phenyl-3,8,10-triazatetracyclo[10.1.1.02,10.04,9]tetradeca-2,4(9),5,7-tetraene
CID 122622287
4-[[4-[(3R)-3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 122622061
4-[[4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-2-pyridinyl]oxy]cyclohexan-1-ol
CID 152915404
(13S)-4-bromospiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran];2-hydroxy-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone;2-[(2-methylpropan-2-yl)oxy]-1-[(2S)-2-methyl-4-[5-[(13S)-spiro[11-oxa-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]-4-yl]pyrimidin-2-yl]piperazin-1-yl]ethanone
CID 159676533
5-(2-cyclopropyloxy-4-pyridinyl)-2,3-dihydro-1-benzofuran-4-amine
CID 146388600
4-[5-(3-phenyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl)pyrimidin-2-yl]morpholine
CID 122621739
5-[2-(4,4-difluorocyclohexyl)oxy-4-pyridinyl]-2,3-dihydro-1H-inden-4-amine
CID 146388632
[6-(oxan-4-yloxy)pyrimidin-4-yl]hydrazine
CID 80920018
4-[(3S)-3-methyl-2,7,12-triazatricyclo[6.4.0.02,6]dodeca-1(8),6,9,11-tetraen-11-yl]-1-(oxan-4-yl)pyridin-2-one
CID 146896036
N-[(2-cyclopentyloxy-4-pyridinyl)methyl]-5-pyridin-2-yl-1,3,4-thiadiazol-2-amine
CID 133442121

Frequently Asked Questions

What is the IUPAC name of 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
The IUPAC name of 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] (CID 135164435) is 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran].
What is the SMILES notation for 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
The canonical SMILES for 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] is c1ccc2c(c1)OCC21CCCc2nc3ccc(-c4ccnc(OC5CCOCC5)c4)nc3n21.
What is the InChIKey of 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
The InChIKey is GHKCGZWZFNIJMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N4O3/c1-2-5-23-20(4-1)27(17-33-23)12-3-6-24-29-22-8-7-21(30-26(22)31(24)27)18-9-13-28-25(16-18)34-19-10-14-32-15-11-19/h1-2,4-5,7-9,13,16,19H,3,6,10-12,14-15,17H2.
What are the key properties of 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran]?
4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] has a molecular weight of 454.53 g/mol, XLogP of 4.52, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(oxan-4-yloxy)-4-pyridinyl]spiro[1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),3,5,8-tetraene-13,3'-2H-1-benzofuran] is sourced from PubChem (CID 135164435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).