1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone

C27H29F2N7O — CID 164917124

IUPAC1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc5c4CCC5(F)F)nc(C)nc3n3cnnc23)CC1
InChIInChI=1S/C27H29F2N7O/c1-15(19-5-4-6-23-20(19)7-10-27(23,28)29)31-24-22-13-21(18-8-11-35(12-9-18)17(3)37)26-34-30-14-36(26)25(22)33-16(2)32-24/h4-6,13-15,18H,7-12H2,1-3H3,(H,31,32,33)/t15-/m1/s1
InChIKeyGWIBJARNNMPCGG-OAHLLOKOSA-N
MW505.57 g/mol
LogP4.92
Rot. Bonds4

About 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone

1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone (PubChem CID 164917124) has the molecular formula C27H29F2N7O and a molecular weight of 505.57 g/mol. Its IUPAC name is 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone.

Molecular Properties

Compound Name1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone
PubChem CID164917124
Molecular FormulaC27H29F2N7O
Molecular Weight505.57 g/mol
Exact Mass505.24
IUPAC Name1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone
SMILESCC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc5c4CCC5(F)F)nc(C)nc3n3cnnc23)CC1
InChIInChI=1S/C27H29F2N7O/c1-15(19-5-4-6-23-20(19)7-10-27(23,28)29)31-24-22-13-21(18-8-11-35(12-9-18)17(3)37)26-34-30-14-36(26)25(22)33-16(2)32-24/h4-6,13-15,18H,7-12H2,1-3H3,(H,31,32,33)/t15-/m1/s1
InChIKeyGWIBJARNNMPCGG-OAHLLOKOSA-N
XLogP4.92
TPSA88.31 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.57
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone?
The IUPAC name of 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone (CID 164917124) is 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone.
What is the SMILES notation for 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone?
The canonical SMILES for 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone is CC(=O)N1CCC(c2cc3c(N[C@H](C)c4cccc5c4CCC5(F)F)nc(C)nc3n3cnnc23)CC1.
What is the InChIKey of 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone?
The InChIKey is GWIBJARNNMPCGG-OAHLLOKOSA-N. The full InChI is InChI=1S/C27H29F2N7O/c1-15(19-5-4-6-23-20(19)7-10-27(23,28)29)31-24-22-13-21(18-8-11-35(12-9-18)17(3)37)26-34-30-14-36(26)25(22)33-16(2)32-24/h4-6,13-15,18H,7-12H2,1-3H3,(H,31,32,33)/t15-/m1/s1.
What are the key properties of 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone?
1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone has a molecular weight of 505.57 g/mol, XLogP of 4.92, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[10-[[(1R)-1-(1,1-difluoro-2,3-dihydroinden-4-yl)ethyl]amino]-12-methyl-2,4,5,11,13-pentazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]piperidin-1-yl]ethanone is sourced from PubChem (CID 164917124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).