4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

C27H25FN6O3 — CID 155571079

IUPAC4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFn1ccc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6C[C@@H]7C[C@H]6CO7)cc5c4n3)cccc21
InChIInChI=1S/C27H25FN6O3/c28-34-5-4-19-20(2-1-3-22(19)34)25-30-23-21-10-16(13-33-14-18-11-17(33)15-36-18)12-29-27(21)37-24(23)26(31-25)32-6-8-35-9-7-32/h1-5,10,12,17-18H,6-9,11,13-15H2/t17-,18-/m0/s1
InChIKeyRHQZHNCZVKUSPW-ROUUACIJSA-N
MW500.53 g/mol
LogP3.93
Rot. Bonds4

About 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene

4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (PubChem CID 155571079) has the molecular formula C27H25FN6O3 and a molecular weight of 500.53 g/mol. Its IUPAC name is 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.

Molecular Properties

Compound Name4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
PubChem CID155571079
Molecular FormulaC27H25FN6O3
Molecular Weight500.53 g/mol
Exact Mass500.20
IUPAC Name4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
SMILESFn1ccc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6C[C@@H]7C[C@H]6CO7)cc5c4n3)cccc21
InChIInChI=1S/C27H25FN6O3/c28-34-5-4-19-20(2-1-3-22(19)34)25-30-23-21-10-16(13-33-14-18-11-17(33)15-36-18)12-29-27(21)37-24(23)26(31-25)32-6-8-35-9-7-32/h1-5,10,12,17-18H,6-9,11,13-15H2/t17-,18-/m0/s1
InChIKeyRHQZHNCZVKUSPW-ROUUACIJSA-N
XLogP3.93
TPSA81.68 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.53
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene with MolForge

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Related Compounds

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CID 9884685
YM-201636
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PI-103 (Hydrochloride)
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3-Amino-5-[4-(Morpholin-4-Yl)pyrido[3',2':4,5]furo[3,2-D]pyrimidin-2-Yl]phenol
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CID 16067799
4-Morpholin-4-yl-pyrido[3'',2'':4,5]furo[3,2-d]pyrimidine
CID 44426432
4-Morpholin-4-yl-2-phenyl-pyrido[3'',2'':4,5]furo[3,2-d]pyrimidine
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6-(4-Methoxyquinolin-8-yl)-2-(4-piperidin-1-ylpiperidin-1-yl)-[1,3]oxazolo[4,5-b]pyridine
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2-(6-Morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol
CID 136118009
4-(6-Morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenol;hydrochloride
CID 136179636
4-(3-Methoxyphenyl)-6-morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene;hydrochloride
CID 45263530
2-[3-(6-Morpholin-4-yl-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaen-4-yl)phenoxy]acetic acid;hydrochloride
CID 45263535

Frequently Asked Questions

What is the IUPAC name of 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The IUPAC name of 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene (CID 155571079) is 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene.
What is the SMILES notation for 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The canonical SMILES for 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is Fn1ccc2c(-c3nc(N4CCOCC4)c4oc5ncc(CN6C[C@@H]7C[C@H]6CO7)cc5c4n3)cccc21.
What is the InChIKey of 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
The InChIKey is RHQZHNCZVKUSPW-ROUUACIJSA-N. The full InChI is InChI=1S/C27H25FN6O3/c28-34-5-4-19-20(2-1-3-22(19)34)25-30-23-21-10-16(13-33-14-18-11-17(33)15-36-18)12-29-27(21)37-24(23)26(31-25)32-6-8-35-9-7-32/h1-5,10,12,17-18H,6-9,11,13-15H2/t17-,18-/m0/s1.
What are the key properties of 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene?
4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene has a molecular weight of 500.53 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-fluoroindol-4-yl)-6-morpholin-4-yl-12-[[(1S,4S)-2-oxa-5-azabicyclo[2.2.1]heptan-5-yl]methyl]-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene is sourced from PubChem (CID 155571079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).