3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

C39H43F2N9O5 — CID 170336777

IUPAC3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCOC(CN5C[C@@H]6C(CN7CCN8c9cc(-c%10cc(F)cc(F)c%10O)nnc9NC[C@H]8C7)[C@@H]6C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H43F2N9O5/c40-22-9-27(36(52)31(41)10-22)32-12-34-37(45-44-32)42-13-24-15-46(5-6-49(24)34)18-28-29-19-47(20-30(28)29)16-25-17-48(7-8-55-25)23-2-1-21-14-50(39(54)26(21)11-23)33-3-4-35(51)43-38(33)53/h1-2,9-12,24-25,28-30,33,52H,3-8,13-20H2,(H,42,45)(H,43,51,53)/t24-,25?,28?,29-,30+,33?/m0/s1
InChIKeyQYPAMVWJDSDKOD-JDCLNZOBSA-N
MW755.83 g/mol
LogP1.89
Rot. Bonds7

About 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione

3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (PubChem CID 170336777) has the molecular formula C39H43F2N9O5 and a molecular weight of 755.83 g/mol. Its IUPAC name is 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
PubChem CID170336777
Molecular FormulaC39H43F2N9O5
Molecular Weight755.83 g/mol
Exact Mass755.34
IUPAC Name3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione
SMILESO=C1CCC(N2Cc3ccc(N4CCOC(CN5C[C@@H]6C(CN7CCN8c9cc(-c%10cc(F)cc(F)c%10O)nnc9NC[C@H]8C7)[C@@H]6C5)C4)cc3C2=O)C(=O)N1
InChIInChI=1S/C39H43F2N9O5/c40-22-9-27(36(52)31(41)10-22)32-12-34-37(45-44-32)42-13-24-15-46(5-6-49(24)34)18-28-29-19-47(20-30(28)29)16-25-17-48(7-8-55-25)23-2-1-21-14-50(39(54)26(21)11-23)33-3-4-35(51)43-38(33)53/h1-2,9-12,24-25,28-30,33,52H,3-8,13-20H2,(H,42,45)(H,43,51,53)/t24-,25?,28?,29-,30+,33?/m0/s1
InChIKeyQYPAMVWJDSDKOD-JDCLNZOBSA-N
XLogP1.89
TPSA146.71 Ų
H-Bond Donors3
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500755.83
LogP ≤ 51.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

Analyze 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione (CID 170336777) is 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is O=C1CCC(N2Cc3ccc(N4CCOC(CN5C[C@@H]6C(CN7CCN8c9cc(-c%10cc(F)cc(F)c%10O)nnc9NC[C@H]8C7)[C@@H]6C5)C4)cc3C2=O)C(=O)N1.
What is the InChIKey of 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
The InChIKey is QYPAMVWJDSDKOD-JDCLNZOBSA-N. The full InChI is InChI=1S/C39H43F2N9O5/c40-22-9-27(36(52)31(41)10-22)32-12-34-37(45-44-32)42-13-24-15-46(5-6-49(24)34)18-28-29-19-47(20-30(28)29)16-25-17-48(7-8-55-25)23-2-1-21-14-50(39(54)26(21)11-23)33-3-4-35(51)43-38(33)53/h1-2,9-12,24-25,28-30,33,52H,3-8,13-20H2,(H,42,45)(H,43,51,53)/t24-,25?,28?,29-,30+,33?/m0/s1.
What are the key properties of 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione?
3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione has a molecular weight of 755.83 g/mol, XLogP of 1.89, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[2-[[(1S,5R)-6-[[(10S)-4-(3,5-difluoro-2-hydroxyphenyl)-1,5,6,8,12-pentazatricyclo[8.4.0.02,7]tetradeca-2,4,6-trien-12-yl]methyl]-3-azabicyclo[3.1.0]hexan-3-yl]methyl]morpholin-4-yl]-3-oxo-1H-isoindol-2-yl]piperidine-2,6-dione is sourced from PubChem (CID 170336777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).