benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate

C25H30FN3O4 — CID 166836253

IUPACbenzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate
SMILESCc1nn(C2CCCCO2)c2cc(F)c(O[C@H](C)CCNC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C25H30FN3O4/c1-17(11-12-27-25(30)32-16-19-8-4-3-5-9-19)33-23-14-20-18(2)28-29(22(20)15-21(23)26)24-10-6-7-13-31-24/h3-5,8-9,14-15,17,24H,6-7,10-13,16H2,1-2H3,(H,27,30)/t17-,24?/m1/s1
InChIKeyBXQQSFZCMWCBOI-BPNWFJGMSA-N
MW455.53 g/mol
LogP5.27
Rot. Bonds8

About benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate

benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate (PubChem CID 166836253) has the molecular formula C25H30FN3O4 and a molecular weight of 455.53 g/mol. Its IUPAC name is benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate.

Molecular Properties

Compound Namebenzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate
PubChem CID166836253
Molecular FormulaC25H30FN3O4
Molecular Weight455.53 g/mol
Exact Mass455.22
IUPAC Namebenzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate
SMILESCc1nn(C2CCCCO2)c2cc(F)c(O[C@H](C)CCNC(=O)OCc3ccccc3)cc12
InChIInChI=1S/C25H30FN3O4/c1-17(11-12-27-25(30)32-16-19-8-4-3-5-9-19)33-23-14-20-18(2)28-29(22(20)15-21(23)26)24-10-6-7-13-31-24/h3-5,8-9,14-15,17,24H,6-7,10-13,16H2,1-2H3,(H,27,30)/t17-,24?/m1/s1
InChIKeyBXQQSFZCMWCBOI-BPNWFJGMSA-N
XLogP5.27
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.53
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate 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 benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate?
The IUPAC name of benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate (CID 166836253) is benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate.
What is the SMILES notation for benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate?
The canonical SMILES for benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate is Cc1nn(C2CCCCO2)c2cc(F)c(O[C@H](C)CCNC(=O)OCc3ccccc3)cc12.
What is the InChIKey of benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate?
The InChIKey is BXQQSFZCMWCBOI-BPNWFJGMSA-N. The full InChI is InChI=1S/C25H30FN3O4/c1-17(11-12-27-25(30)32-16-19-8-4-3-5-9-19)33-23-14-20-18(2)28-29(22(20)15-21(23)26)24-10-6-7-13-31-24/h3-5,8-9,14-15,17,24H,6-7,10-13,16H2,1-2H3,(H,27,30)/t17-,24?/m1/s1.
What are the key properties of benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate?
benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate has a molecular weight of 455.53 g/mol, XLogP of 5.27, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[(3R)-3-[6-fluoro-3-methyl-1-(oxan-2-yl)indazol-5-yl]oxybutyl]carbamate is sourced from PubChem (CID 166836253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).