1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one

C29H29FN6O3 — CID 161408836

IUPAC1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one
SMILESCCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5c(F)ccc6c5C=CC6)nc4c3c2)CC1=O
InChIInChI=1S/C29H29FN6O3/c1-2-35-9-8-34(17-23(35)37)16-18-14-21-25-26(39-29(21)31-15-18)28(36-10-12-38-13-11-36)33-27(32-25)24-20-5-3-4-19(20)6-7-22(24)30/h3,5-7,14-15H,2,4,8-13,16-17H2,1H3
InChIKeyVTCIKKZKOBORRK-UHFFFAOYSA-N
MW528.59 g/mol
LogP3.65
Rot. Bonds5

About 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one

1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one (PubChem CID 161408836) has the molecular formula C29H29FN6O3 and a molecular weight of 528.59 g/mol. Its IUPAC name is 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one.

Molecular Properties

Compound Name1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one
PubChem CID161408836
Molecular FormulaC29H29FN6O3
Molecular Weight528.59 g/mol
Exact Mass528.23
IUPAC Name1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one
SMILESCCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5c(F)ccc6c5C=CC6)nc4c3c2)CC1=O
InChIInChI=1S/C29H29FN6O3/c1-2-35-9-8-34(17-23(35)37)16-18-14-21-25-26(39-29(21)31-15-18)28(36-10-12-38-13-11-36)33-27(32-25)24-20-5-3-4-19(20)6-7-22(24)30/h3,5-7,14-15H,2,4,8-13,16-17H2,1H3
InChIKeyVTCIKKZKOBORRK-UHFFFAOYSA-N
XLogP3.65
TPSA87.83 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.59
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one with MolForge

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Launch Full Analysis

Related Compounds

4-(6-fluoro-1H-inden-4-yl)-12-[(3-methoxyazetidin-1-yl)methyl]-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
CID 159323055
N-[[4-(1H-inden-4-yl)-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-12-yl]methyl]-N-methylbutan-1-amine
CID 157188932
4-(1H-inden-4-yl)-12-[(2-methyl-2,8-diazaspiro[4.5]decan-8-yl)methyl]-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
CID 134544234
4-[[4-(6-fluoro-1H-inden-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide;N-[[4-(1H-inden-4-yl)-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-12-yl]methyl]-N-methylpropan-1-amine;4-[[4-(1H-inden-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1,1-dioxide;4-[[4-(1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide;sulfur dioxide
CID 158425733
4-[[4-(5-methoxy-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621049
4-[[4-(6-chloro-1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621042
4-[[4-(2,3-dihydro-1H-inden-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 159515916
4-(1H-inden-4-yl)-12-(1H-indol-4-yl)-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
CID 118543248
4-(1H-indol-4-yl)-6-morpholin-4-yl-12-(piperidin-1-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 50992383
4-[[4-(1H-indol-4-yl)-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-12-yl]methyl]-1,4-thiazinane 1-oxide
CID 126621071
4-(4-methyl-1,5-dihydroindol-4-yl)-6-morpholin-4-yl-12-(6-oxa-3-azabicyclo[3.2.1]octan-3-ylmethyl)-8-oxa-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 163479943
ethane;4-(6-fluoro-1H-indol-4-yl)-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-12-carbaldehyde
CID 145260717

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one?
The IUPAC name of 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one (CID 161408836) is 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one.
What is the SMILES notation for 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one?
The canonical SMILES for 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one is CCN1CCN(Cc2cnc3oc4c(N5CCOCC5)nc(-c5c(F)ccc6c5C=CC6)nc4c3c2)CC1=O.
What is the InChIKey of 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one?
The InChIKey is VTCIKKZKOBORRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29FN6O3/c1-2-35-9-8-34(17-23(35)37)16-18-14-21-25-26(39-29(21)31-15-18)28(36-10-12-38-13-11-36)33-27(32-25)24-20-5-3-4-19(20)6-7-22(24)30/h3,5-7,14-15H,2,4,8-13,16-17H2,1H3.
What are the key properties of 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one?
1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one has a molecular weight of 528.59 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-4-[[4-(5-fluoro-1H-inden-4-yl)-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-12-yl]methyl]piperazin-2-one is sourced from PubChem (CID 161408836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).