1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one

C46H53FN8O5 — CID 164875497

IUPAC1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2CCN(C3CCOCC3)CC2=O)cc1
InChIInChI=1S/C46H53FN8O5/c1-27-38(47)20-39-37(22-49-52-39)41(27)42-35(30-6-7-30)19-36-43(50-46(60-34-10-16-58-17-11-34)51-45(36)55-24-31-18-33(55)21-48-31)44(42)59-26-29-4-2-28(3-5-29)23-54-13-12-53(25-40(54)56)32-8-14-57-15-9-32/h2-5,19-20,22,30-34,48H,6-18,21,23-26H2,1H3,(H,49,52)/t31-,33-/m0/s1
InChIKeyLFHMRVZDLWBXKT-WEZIJMHWSA-N
MW816.98 g/mol
LogP6.01
Rot. Bonds11

About 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one

1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one (PubChem CID 164875497) has the molecular formula C46H53FN8O5 and a molecular weight of 816.98 g/mol. Its IUPAC name is 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one.

Molecular Properties

Compound Name1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one
PubChem CID164875497
Molecular FormulaC46H53FN8O5
Molecular Weight816.98 g/mol
Exact Mass816.41
IUPAC Name1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2CCN(C3CCOCC3)CC2=O)cc1
InChIInChI=1S/C46H53FN8O5/c1-27-38(47)20-39-37(22-49-52-39)41(27)42-35(30-6-7-30)19-36-43(50-46(60-34-10-16-58-17-11-34)51-45(36)55-24-31-18-33(55)21-48-31)44(42)59-26-29-4-2-28(3-5-29)23-54-13-12-53(25-40(54)56)32-8-14-57-15-9-32/h2-5,19-20,22,30-34,48H,6-18,21,23-26H2,1H3,(H,49,52)/t31-,33-/m0/s1
InChIKeyLFHMRVZDLWBXKT-WEZIJMHWSA-N
XLogP6.01
TPSA130.20 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms60
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500816.98
LogP ≤ 56.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one 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 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one?
The IUPAC name of 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one (CID 164875497) is 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one.
What is the SMILES notation for 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one?
The canonical SMILES for 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(CN2CCN(C3CCOCC3)CC2=O)cc1.
What is the InChIKey of 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one?
The InChIKey is LFHMRVZDLWBXKT-WEZIJMHWSA-N. The full InChI is InChI=1S/C46H53FN8O5/c1-27-38(47)20-39-37(22-49-52-39)41(27)42-35(30-6-7-30)19-36-43(50-46(60-34-10-16-58-17-11-34)51-45(36)55-24-31-18-33(55)21-48-31)44(42)59-26-29-4-2-28(3-5-29)23-54-13-12-53(25-40(54)56)32-8-14-57-15-9-32/h2-5,19-20,22,30-34,48H,6-18,21,23-26H2,1H3,(H,49,52)/t31-,33-/m0/s1.
What are the key properties of 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one?
1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one has a molecular weight of 816.98 g/mol, XLogP of 6.01, 11 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[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]phenyl]methyl]-4-(oxan-4-yl)piperazin-2-one is sourced from PubChem (CID 164875497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).