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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline

C42H44FN9O4 — CID 164875488

IUPAC6-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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2ncn(C3COC3)n2)cc1
InChIInChI=1S/C42H44FN9O4/c1-23-34(43)15-35-33(17-46-49-35)37(23)38-31(26-6-7-26)14-32-39(47-42(56-30-8-10-53-11-9-30)48-41(32)51-18-27-13-28(51)16-44-27)40(38)55-19-25-4-2-24(3-5-25)12-36-45-22-52(50-36)29-20-54-21-29/h2-5,14-15,17,22,26-30,44H,6-13,16,18-21H2,1H3,(H,46,49)/t27-,28-/m0/s1
InChIKeyAOLXSHDVFDPVTE-NSOVKSMOSA-N
MW757.87 g/mol
LogP5.94
Rot. Bonds11

About 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline

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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline (PubChem CID 164875488) has the molecular formula C42H44FN9O4 and a molecular weight of 757.87 g/mol. Its IUPAC name is 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline.

Molecular Properties

Compound Name6-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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline
PubChem CID164875488
Molecular FormulaC42H44FN9O4
Molecular Weight757.87 g/mol
Exact Mass757.35
IUPAC Name6-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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2ncn(C3COC3)n2)cc1
InChIInChI=1S/C42H44FN9O4/c1-23-34(43)15-35-33(17-46-49-35)37(23)38-31(26-6-7-26)14-32-39(47-42(56-30-8-10-53-11-9-30)48-41(32)51-18-27-13-28(51)16-44-27)40(38)55-19-25-4-2-24(3-5-25)12-36-45-22-52(50-36)29-20-54-21-29/h2-5,14-15,17,22,26-30,44H,6-13,16,18-21H2,1H3,(H,46,49)/t27-,28-/m0/s1
InChIKeyAOLXSHDVFDPVTE-NSOVKSMOSA-N
XLogP5.94
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500757.87
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1012

Analyze 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline?
The IUPAC name of 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline (CID 164875488) is 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline.
What is the SMILES notation for 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline?
The canonical SMILES for 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2ncn(C3COC3)n2)cc1.
What is the InChIKey of 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline?
The InChIKey is AOLXSHDVFDPVTE-NSOVKSMOSA-N. The full InChI is InChI=1S/C42H44FN9O4/c1-23-34(43)15-35-33(17-46-49-35)37(23)38-31(26-6-7-26)14-32-39(47-42(56-30-8-10-53-11-9-30)48-41(32)51-18-27-13-28(51)16-44-27)40(38)55-19-25-4-2-24(3-5-25)12-36-45-22-52(50-36)29-20-54-21-29/h2-5,14-15,17,22,26-30,44H,6-13,16,18-21H2,1H3,(H,46,49)/t27-,28-/m0/s1.
What are the key properties of 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline?
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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline has a molecular weight of 757.87 g/mol, XLogP of 5.94, 11 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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)-8-[[4-[[1-(oxetan-3-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline is sourced from PubChem (CID 164875488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).