(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

C42H42F2N8O5 — CID 176695037

IUPAC(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)C4[C@H]5CN(CC6CCN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C42H42F2N8O5/c1-21-27(16-47-41-38(21)45-8-11-57-41)26-12-23-14-34(46-15-24(23)13-31(26)43)48-40(55)36-28-18-50(19-29(28)36)17-22-6-9-51(10-7-22)32-3-2-25-30(37(32)44)20-52(42(25)56)33-4-5-35(53)49-39(33)54/h2-3,12-16,22,28-29,33,36,45H,4-11,17-20H2,1H3,(H,46,48,55)(H,49,53,54)/t28-,29+,33?,36?
InChIKeyKKUWBBIZSONSEV-UQCQWWOLSA-N
MW776.84 g/mol
LogP4.48
Rot. Bonds7

About (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide

(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (PubChem CID 176695037) has the molecular formula C42H42F2N8O5 and a molecular weight of 776.84 g/mol. Its IUPAC name is (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.

Molecular Properties

Compound Name(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
PubChem CID176695037
Molecular FormulaC42H42F2N8O5
Molecular Weight776.84 g/mol
Exact Mass776.32
IUPAC Name(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
SMILESCc1c(-c2cc3cc(NC(=O)C4[C@H]5CN(CC6CCN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2
InChIInChI=1S/C42H42F2N8O5/c1-21-27(16-47-41-38(21)45-8-11-57-41)26-12-23-14-34(46-15-24(23)13-31(26)43)48-40(55)36-28-18-50(19-29(28)36)17-22-6-9-51(10-7-22)32-3-2-25-30(37(32)44)20-52(42(25)56)33-4-5-35(53)49-39(33)54/h2-3,12-16,22,28-29,33,36,45H,4-11,17-20H2,1H3,(H,46,48,55)(H,49,53,54)/t28-,29+,33?,36?
InChIKeyKKUWBBIZSONSEV-UQCQWWOLSA-N
XLogP4.48
TPSA149.10 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500776.84
LogP ≤ 54.48
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3S)-N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-6-methyl-3-pyridinyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222696
(3S)-N-[3-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]piperazin-1-yl]ethoxy]-5-morpholin-4-yl-3-pyridinyl]-4-methylphenyl]-3-(2,2,2-trifluoroethyl)pyrrolidine-1-carboxamide
CID 163222701
5-[[5-amino-6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-methyl-3H-isoindol-1-one
CID 163290824
5-[[6-fluoro-7-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)quinazolin-2-yl]amino]-2-(2-hydroxy-2-methylpropyl)-3H-isoindol-1-one
CID 163290850
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]ethoxy]acetamide
CID 175523946
N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]-2-[2-[3-fluoro-2-[6-fluoro-1-(4-methyl-2-propan-2-yl-3-pyridinyl)-4-[(2S)-2-methyl-4-prop-2-enoylpiperazin-1-yl]-2-oxopyrido[2,3-d]pyrimidin-7-yl]phenoxy]ethoxy]acetamide
CID 177650782
N-[4-methyl-3-[2-[2-[(2S)-4-[4-[4-[2-methyl-5-[[5-(trifluoromethyl)pyridine-3-carbonyl]amino]phenyl]-6-[[(2S)-pyrrolidin-2-yl]methoxy]pyridin-2-yl]morpholin-3-yl]pyrrolidin-2-yl]ethoxy]-6-morpholin-4-ylpyridin-4-yl]phenyl]-4-(trifluoromethyl)pyridine-2-carboxamide
CID 130425780
7-[3-(1,3-Dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463439
7-[3-(1,3-Dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylic acid
CID 146463723
Tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-methyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146463794
Tert-butyl 7-[3-(1,3-dioxoisoindol-2-yl)-7-fluoro-8-[(2-methylpropan-2-yl)oxycarbonylamino]isoquinolin-6-yl]-8-ethyl-2,3-dihydropyrido[2,3-b][1,4]oxazine-1-carboxylate
CID 146464142
N-[5-[6-[2-[4-[2-(2,6-dioxopiperidin-3-yl)-1,3-dioxoisoindol-5-yl]-2,5-dimethylpiperazin-1-yl]ethoxy]-5-morpholin-4-ylpyridin-3-yl]-6-methylpyridin-3-yl]-3-(trifluoromethyl)benzamide
CID 154684234

Frequently Asked Questions

What is the IUPAC name of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The IUPAC name of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide (CID 176695037) is (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide.
What is the SMILES notation for (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The canonical SMILES for (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is Cc1c(-c2cc3cc(NC(=O)C4[C@H]5CN(CC6CCN(c7ccc8c(c7F)CN(C7CCC(=O)NC7=O)C8=O)CC6)C[C@@H]45)ncc3cc2F)cnc2c1NCCO2.
What is the InChIKey of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
The InChIKey is KKUWBBIZSONSEV-UQCQWWOLSA-N. The full InChI is InChI=1S/C42H42F2N8O5/c1-21-27(16-47-41-38(21)45-8-11-57-41)26-12-23-14-34(46-15-24(23)13-31(26)43)48-40(55)36-28-18-50(19-29(28)36)17-22-6-9-51(10-7-22)32-3-2-25-30(37(32)44)20-52(42(25)56)33-4-5-35(53)49-39(33)54/h2-3,12-16,22,28-29,33,36,45H,4-11,17-20H2,1H3,(H,46,48,55)(H,49,53,54)/t28-,29+,33?,36?.
What are the key properties of (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide?
(1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide has a molecular weight of 776.84 g/mol, XLogP of 4.48, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,5R)-3-[[1-[2-(2,6-dioxopiperidin-3-yl)-4-fluoro-1-oxo-3H-isoindol-5-yl]piperidin-4-yl]methyl]-N-[7-fluoro-6-(8-methyl-2,3-dihydro-1H-pyrido[2,3-b][1,4]oxazin-7-yl)isoquinolin-3-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide is sourced from PubChem (CID 176695037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).