6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline

C42H46FN9O3 — CID 164875474

IUPAC6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
SMILESCCc1nc(Cc2ccc(COc3c(-c4c(C)c(F)cc5[nH]ncc45)c(C4CC4)cc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc34)cc2)nn1C
InChIInChI=1S/C42H46FN9O3/c1-4-36-46-35(50-51(36)3)15-24-5-7-25(8-6-24)22-54-40-38(37-23(2)33(43)18-34-32(37)20-45-49-34)30(26-9-10-26)17-31-39(40)47-42(55-29-11-13-53-14-12-29)48-41(31)52-21-27-16-28(52)19-44-27/h5-8,17-18,20,26-29,44H,4,9-16,19,21-22H2,1-3H3,(H,45,49)/t27-,28-/m0/s1
InChIKeyKUSLGJNNRAORGZ-NSOVKSMOSA-N
MW743.89 g/mol
LogP6.47
Rot. Bonds11

About 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline

6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline (PubChem CID 164875474) has the molecular formula C42H46FN9O3 and a molecular weight of 743.89 g/mol. Its IUPAC name is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline.

Molecular Properties

Compound Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
PubChem CID164875474
Molecular FormulaC42H46FN9O3
Molecular Weight743.89 g/mol
Exact Mass743.37
IUPAC Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline
SMILESCCc1nc(Cc2ccc(COc3c(-c4c(C)c(F)cc5[nH]ncc45)c(C4CC4)cc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc34)cc2)nn1C
InChIInChI=1S/C42H46FN9O3/c1-4-36-46-35(50-51(36)3)15-24-5-7-25(8-6-24)22-54-40-38(37-23(2)33(43)18-34-32(37)20-45-49-34)30(26-9-10-26)17-31-39(40)47-42(55-29-11-13-53-14-12-29)48-41(31)52-21-27-16-28(52)19-44-27/h5-8,17-18,20,26-29,44H,4,9-16,19,21-22H2,1-3H3,(H,45,49)/t27-,28-/m0/s1
InChIKeyKUSLGJNNRAORGZ-NSOVKSMOSA-N
XLogP6.47
TPSA128.13 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms55
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500743.89
LogP ≤ 56.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)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]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The IUPAC name of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline (CID 164875474) is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline.
What is the SMILES notation for 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The canonical SMILES for 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline is CCc1nc(Cc2ccc(COc3c(-c4c(C)c(F)cc5[nH]ncc45)c(C4CC4)cc4c(N5C[C@@H]6C[C@H]5CN6)nc(OC5CCOCC5)nc34)cc2)nn1C.
What is the InChIKey of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
The InChIKey is KUSLGJNNRAORGZ-NSOVKSMOSA-N. The full InChI is InChI=1S/C42H46FN9O3/c1-4-36-46-35(50-51(36)3)15-24-5-7-25(8-6-24)22-54-40-38(37-23(2)33(43)18-34-32(37)20-45-49-34)30(26-9-10-26)17-31-39(40)47-42(55-29-11-13-53-14-12-29)48-41(31)52-21-27-16-28(52)19-44-27/h5-8,17-18,20,26-29,44H,4,9-16,19,21-22H2,1-3H3,(H,45,49)/t27-,28-/m0/s1.
What are the key properties of 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline?
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline has a molecular weight of 743.89 g/mol, XLogP of 6.47, 11 rotatable bonds, 2 hydrogen bond donors, and 11 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]-8-[[4-[(5-ethyl-1-methyl-1,2,4-triazol-3-yl)methyl]phenyl]methoxy]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-2-(oxan-4-yloxy)quinazoline is sourced from PubChem (CID 164875474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).