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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline

C44H48FN9O4 — CID 164875486

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-(oxan-4-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(C3CCOCC3)n2)cc1
InChIInChI=1S/C44H48FN9O4/c1-25-36(45)19-37-35(21-48-51-37)39(25)40-33(28-6-7-28)18-34-41(49-44(58-32-10-14-56-15-11-32)50-43(34)53-22-29-17-31(53)20-46-29)42(40)57-23-27-4-2-26(3-5-27)16-38-47-24-54(52-38)30-8-12-55-13-9-30/h2-5,18-19,21,24,28-32,46H,6-17,20,22-23H2,1H3,(H,48,51)/t29-,31-/m0/s1
InChIKeyFWIQGAHUOPEFMM-SMCANUKXSA-N
MW785.92 g/mol
LogP6.72
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-(oxan-4-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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline (PubChem CID 164875486) has the molecular formula C44H48FN9O4 and a molecular weight of 785.92 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-(oxan-4-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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline
PubChem CID164875486
Molecular FormulaC44H48FN9O4
Molecular Weight785.92 g/mol
Exact Mass785.38
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-(oxan-4-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(C3CCOCC3)n2)cc1
InChIInChI=1S/C44H48FN9O4/c1-25-36(45)19-37-35(21-48-51-37)39(25)40-33(28-6-7-28)18-34-41(49-44(58-32-10-14-56-15-11-32)50-43(34)53-22-29-17-31(53)20-46-29)42(40)57-23-27-4-2-26(3-5-27)16-38-47-24-54(52-38)30-8-12-55-13-9-30/h2-5,18-19,21,24,28-32,46H,6-17,20,22-23H2,1H3,(H,48,51)/t29-,31-/m0/s1
InChIKeyFWIQGAHUOPEFMM-SMCANUKXSA-N
XLogP6.72
TPSA137.36 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500785.92
LogP ≤ 56.72
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-(oxan-4-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-(oxan-4-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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline (CID 164875486) 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-(oxan-4-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-(oxan-4-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-(oxan-4-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(C3CCOCC3)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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline?
The InChIKey is FWIQGAHUOPEFMM-SMCANUKXSA-N. The full InChI is InChI=1S/C44H48FN9O4/c1-25-36(45)19-37-35(21-48-51-37)39(25)40-33(28-6-7-28)18-34-41(49-44(58-32-10-14-56-15-11-32)50-43(34)53-22-29-17-31(53)20-46-29)42(40)57-23-27-4-2-26(3-5-27)16-38-47-24-54(52-38)30-8-12-55-13-9-30/h2-5,18-19,21,24,28-32,46H,6-17,20,22-23H2,1H3,(H,48,51)/t29-,31-/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-(oxan-4-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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline has a molecular weight of 785.92 g/mol, XLogP of 6.72, 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-(oxan-4-yl)-1,2,4-triazol-3-yl]methyl]phenyl]methoxy]quinazoline is sourced from PubChem (CID 164875486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).