3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

C56H60FN11O7 — CID 170735887

IUPAC3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)C[C@@H]2C)cc1
InChIInChI=1S/C56H60FN11O7/c1-30-26-65(27-33-6-11-44-46(20-33)64(3)56(72)68(44)45-12-13-47(69)60-53(45)70)16-17-66(30)54(71)35-7-4-32(5-8-35)29-74-51-49(48-31(2)42(57)23-43-41(48)25-59-63-43)39(34-9-10-34)22-40-50(51)61-55(75-38-14-18-73-19-15-38)62-52(40)67-28-36-21-37(67)24-58-36/h4-8,11,20,22-23,25,30,34,36-38,45,58H,9-10,12-19,21,24,26-29H2,1-3H3,(H,59,63)(H,60,69,70)/t30-,36-,37-,45?/m0/s1
InChIKeyGUOOYQQLJYAHNI-BBEGKTKASA-N
MW1018.16 g/mol
LogP6.16
Rot. Bonds12

About 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione

3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (PubChem CID 170735887) has the molecular formula C56H60FN11O7 and a molecular weight of 1018.16 g/mol. Its IUPAC name is 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.

Molecular Properties

Compound Name3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
PubChem CID170735887
Molecular FormulaC56H60FN11O7
Molecular Weight1018.16 g/mol
Exact Mass1017.47
IUPAC Name3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)C[C@@H]2C)cc1
InChIInChI=1S/C56H60FN11O7/c1-30-26-65(27-33-6-11-44-46(20-33)64(3)56(72)68(44)45-12-13-47(69)60-53(45)70)16-17-66(30)54(71)35-7-4-32(5-8-35)29-74-51-49(48-31(2)42(57)23-43-41(48)25-59-63-43)39(34-9-10-34)22-40-50(51)61-55(75-38-14-18-73-19-15-38)62-52(40)67-28-36-21-37(67)24-58-36/h4-8,11,20,22-23,25,30,34,36-38,45,58H,9-10,12-19,21,24,26-29H2,1-3H3,(H,59,63)(H,60,69,70)/t30-,36-,37-,45?/m0/s1
InChIKeyGUOOYQQLJYAHNI-BBEGKTKASA-N
XLogP6.16
TPSA194.07 Ų
H-Bond Donors3
H-Bond Acceptors15
Rotatable Bonds12
Heavy Atoms75
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001018.16
LogP ≤ 56.16
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

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

Analyze 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The IUPAC name of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione (CID 170735887) is 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione.
What is the SMILES notation for 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The canonical SMILES for 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(C(=O)N2CCN(Cc3ccc4c(c3)n(C)c(=O)n4C3CCC(=O)NC3=O)C[C@@H]2C)cc1.
What is the InChIKey of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
The InChIKey is GUOOYQQLJYAHNI-BBEGKTKASA-N. The full InChI is InChI=1S/C56H60FN11O7/c1-30-26-65(27-33-6-11-44-46(20-33)64(3)56(72)68(44)45-12-13-47(69)60-53(45)70)16-17-66(30)54(71)35-7-4-32(5-8-35)29-74-51-49(48-31(2)42(57)23-43-41(48)25-59-63-43)39(34-9-10-34)22-40-50(51)61-55(75-38-14-18-73-19-15-38)62-52(40)67-28-36-21-37(67)24-58-36/h4-8,11,20,22-23,25,30,34,36-38,45,58H,9-10,12-19,21,24,26-29H2,1-3H3,(H,59,63)(H,60,69,70)/t30-,36-,37-,45?/m0/s1.
What are the key properties of 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione?
3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione has a molecular weight of 1018.16 g/mol, XLogP of 6.16, 12 rotatable bonds, 3 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[(3S)-4-[4-[[6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazolin-8-yl]oxymethyl]benzoyl]-3-methylpiperazin-1-yl]methyl]-3-methyl-2-oxobenzimidazol-1-yl]piperidine-2,6-dione is sourced from PubChem (CID 170735887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).