6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

C42H53F2N9O3 — CID 175988184

IUPAC6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
SMILESCCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)C1(F)CCN(CC3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCCNC4)C5)CC3)CC1)C2
InChIInChI=1S/C42H53F2N9O3/c1-2-41-26-46-38-36(22-35(47-48-38)32-6-3-7-34(43)37(32)54)53(41)20-19-51(27-41)40(56)42(44)12-17-49(18-13-42)24-28-10-15-50(16-11-28)30-9-8-29-25-52(39(55)33(29)21-30)31-5-4-14-45-23-31/h3,6-9,21-22,28,31,45,54H,2,4-5,10-20,23-27H2,1H3,(H,46,48)/t31-,41?/m0/s1
InChIKeyOHAGQURDLGEXPS-HCRWCUGGSA-N
MW769.94 g/mol
LogP4.64
Rot. Bonds7

About 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one

6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (PubChem CID 175988184) has the molecular formula C42H53F2N9O3 and a molecular weight of 769.94 g/mol. Its IUPAC name is 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.

Molecular Properties

Compound Name6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
PubChem CID175988184
Molecular FormulaC42H53F2N9O3
Molecular Weight769.94 g/mol
Exact Mass769.42
IUPAC Name6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one
SMILESCCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)C1(F)CCN(CC3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCCNC4)C5)CC3)CC1)C2
InChIInChI=1S/C42H53F2N9O3/c1-2-41-26-46-38-36(22-35(47-48-38)32-6-3-7-34(43)37(32)54)53(41)20-19-51(27-41)40(56)42(44)12-17-49(18-13-42)24-28-10-15-50(16-11-28)30-9-8-29-25-52(39(55)33(29)21-30)31-5-4-14-45-23-31/h3,6-9,21-22,28,31,45,54H,2,4-5,10-20,23-27H2,1H3,(H,46,48)/t31-,41?/m0/s1
InChIKeyOHAGQURDLGEXPS-HCRWCUGGSA-N
XLogP4.64
TPSA120.41 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.94
LogP ≤ 54.64
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

Analyze 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
The IUPAC name of 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one (CID 175988184) is 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one.
What is the SMILES notation for 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
The canonical SMILES for 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is CCC12CNc3nnc(-c4cccc(F)c4O)cc3N1CCN(C(=O)C1(F)CCN(CC3CCN(c4ccc5c(c4)C(=O)N([C@H]4CCCNC4)C5)CC3)CC1)C2.
What is the InChIKey of 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
The InChIKey is OHAGQURDLGEXPS-HCRWCUGGSA-N. The full InChI is InChI=1S/C42H53F2N9O3/c1-2-41-26-46-38-36(22-35(47-48-38)32-6-3-7-34(43)37(32)54)53(41)20-19-51(27-41)40(56)42(44)12-17-49(18-13-42)24-28-10-15-50(16-11-28)30-9-8-29-25-52(39(55)33(29)21-30)31-5-4-14-45-23-31/h3,6-9,21-22,28,31,45,54H,2,4-5,10-20,23-27H2,1H3,(H,46,48)/t31-,41?/m0/s1.
What are the key properties of 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one?
6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one has a molecular weight of 769.94 g/mol, XLogP of 4.64, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[[4-[10-ethyl-4-(3-fluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-triene-12-carbonyl]-4-fluoropiperidin-1-yl]methyl]piperidin-1-yl]-2-[(3S)-piperidin-3-yl]-3H-isoindol-1-one is sourced from PubChem (CID 175988184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).