tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

C30H37FN6O5 — CID 166869474

IUPACtert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1nc(N2CCOC(C)(C)C2)c2c(c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O
InChIInChI=1S/C30H37FN6O5/c1-17-7-8-20-19(13-32-34-20)21(17)24-23(31)25-22(26(33-24)36-11-12-41-30(5,6)16-36)27(38)37-10-9-35(14-18(37)15-40-25)28(39)42-29(2,3)4/h7-8,13,18H,9-12,14-16H2,1-6H3,(H,32,34)/t18-/m1/s1
InChIKeyMGCQKXDXCIHNOL-GOSISDBHSA-N
MW580.66 g/mol
LogP4.14
Rot. Bonds2

About tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate

tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (PubChem CID 166869474) has the molecular formula C30H37FN6O5 and a molecular weight of 580.66 g/mol. Its IUPAC name is tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.

Molecular Properties

Compound Nametert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
PubChem CID166869474
Molecular FormulaC30H37FN6O5
Molecular Weight580.66 g/mol
Exact Mass580.28
IUPAC Nametert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
SMILESCc1ccc2[nH]ncc2c1-c1nc(N2CCOC(C)(C)C2)c2c(c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O
InChIInChI=1S/C30H37FN6O5/c1-17-7-8-20-19(13-32-34-20)21(17)24-23(31)25-22(26(33-24)36-11-12-41-30(5,6)16-36)27(38)37-10-9-35(14-18(37)15-40-25)28(39)42-29(2,3)4/h7-8,13,18H,9-12,14-16H2,1-6H3,(H,32,34)/t18-/m1/s1
InChIKeyMGCQKXDXCIHNOL-GOSISDBHSA-N
XLogP4.14
TPSA113.12 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.66
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The IUPAC name of tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate (CID 166869474) is tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate.
What is the SMILES notation for tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The canonical SMILES for tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is Cc1ccc2[nH]ncc2c1-c1nc(N2CCOC(C)(C)C2)c2c(c1F)OC[C@H]1CN(C(=O)OC(C)(C)C)CCN1C2=O.
What is the InChIKey of tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
The InChIKey is MGCQKXDXCIHNOL-GOSISDBHSA-N. The full InChI is InChI=1S/C30H37FN6O5/c1-17-7-8-20-19(13-32-34-20)21(17)24-23(31)25-22(26(33-24)36-11-12-41-30(5,6)16-36)27(38)37-10-9-35(14-18(37)15-40-25)28(39)42-29(2,3)4/h7-8,13,18H,9-12,14-16H2,1-6H3,(H,32,34)/t18-/m1/s1.
What are the key properties of tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate?
tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate has a molecular weight of 580.66 g/mol, XLogP of 4.14, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (11R)-4-(2,2-dimethylmorpholin-4-yl)-7-fluoro-6-(5-methyl-1H-indazol-4-yl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate is sourced from PubChem (CID 166869474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).