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

C39H41FN10O3 — CID 164875480

IUPAC6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nnn(C)n2)cc1
InChIInChI=1S/C39H41FN10O3/c1-21-31(40)16-32-30(18-42-45-32)34(21)35-28(24-7-8-24)15-29-36(37(35)52-20-23-5-3-22(4-6-23)13-33-46-48-49(2)47-33)43-39(53-27-9-11-51-12-10-27)44-38(29)50-19-25-14-26(50)17-41-25/h3-6,15-16,18,24-27,41H,7-14,17,19-20H2,1-2H3,(H,42,45)/t25-,26-/m0/s1
InChIKeyYCELUIODENBHCS-UIOOFZCWSA-N
MW716.82 g/mol
LogP5.30
Rot. Bonds10

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

6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline (PubChem CID 164875480) has the molecular formula C39H41FN10O3 and a molecular weight of 716.82 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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
PubChem CID164875480
Molecular FormulaC39H41FN10O3
Molecular Weight716.82 g/mol
Exact Mass716.33
IUPAC Name6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline
SMILESCc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nnn(C)n2)cc1
InChIInChI=1S/C39H41FN10O3/c1-21-31(40)16-32-30(18-42-45-32)34(21)35-28(24-7-8-24)15-29-36(37(35)52-20-23-5-3-22(4-6-23)13-33-46-48-49(2)47-33)43-39(53-27-9-11-51-12-10-27)44-38(29)50-19-25-14-26(50)17-41-25/h3-6,15-16,18,24-27,41H,7-14,17,19-20H2,1-2H3,(H,42,45)/t25-,26-/m0/s1
InChIKeyYCELUIODENBHCS-UIOOFZCWSA-N
XLogP5.30
TPSA141.02 Ų
H-Bond Donors2
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500716.82
LogP ≤ 55.30
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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline 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 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline (CID 164875480) is 6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-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]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline is Cc1c(F)cc2[nH]ncc2c1-c1c(C2CC2)cc2c(N3C[C@@H]4C[C@H]3CN4)nc(OC3CCOCC3)nc2c1OCc1ccc(Cc2nnn(C)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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
The InChIKey is YCELUIODENBHCS-UIOOFZCWSA-N. The full InChI is InChI=1S/C39H41FN10O3/c1-21-31(40)16-32-30(18-42-45-32)34(21)35-28(24-7-8-24)15-29-36(37(35)52-20-23-5-3-22(4-6-23)13-33-46-48-49(2)47-33)43-39(53-27-9-11-51-12-10-27)44-38(29)50-19-25-14-26(50)17-41-25/h3-6,15-16,18,24-27,41H,7-14,17,19-20H2,1-2H3,(H,42,45)/t25-,26-/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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline?
6-cyclopropyl-4-[(1S,4S)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-7-(6-fluoro-5-methyl-1H-indazol-4-yl)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline has a molecular weight of 716.82 g/mol, XLogP of 5.30, 10 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)-8-[[4-[(2-methyltetrazol-5-yl)methyl]phenyl]methoxy]-2-(oxan-4-yloxy)quinazoline is sourced from PubChem (CID 164875480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).