[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate

C26H35FN4O2 — CID 142958333

IUPAC[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate
SMILESCN(C)CCCN(C)C(=O)OCC1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
InChIInChI=1S/C26H35FN4O2/c1-26-16-19-17-28-31(23-11-9-22(27)10-12-23)24(19)15-20(26)7-5-8-21(26)18-33-25(32)30(4)14-6-13-29(2)3/h9-12,15,17,21H,5-8,13-14,16,18H2,1-4H3
InChIKeyNSHOUTZIICDGDF-UHFFFAOYSA-N
MW454.59 g/mol
LogP4.78
Rot. Bonds7

About [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate

[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate (PubChem CID 142958333) has the molecular formula C26H35FN4O2 and a molecular weight of 454.59 g/mol. Its IUPAC name is [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate.

Molecular Properties

Compound Name[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate
PubChem CID142958333
Molecular FormulaC26H35FN4O2
Molecular Weight454.59 g/mol
Exact Mass454.27
IUPAC Name[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate
SMILESCN(C)CCCN(C)C(=O)OCC1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C
InChIInChI=1S/C26H35FN4O2/c1-26-16-19-17-28-31(23-11-9-22(27)10-12-23)24(19)15-20(26)7-5-8-21(26)18-33-25(32)30(4)14-6-13-29(2)3/h9-12,15,17,21H,5-8,13-14,16,18H2,1-4H3
InChIKeyNSHOUTZIICDGDF-UHFFFAOYSA-N
XLogP4.78
TPSA50.60 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.59
LogP ≤ 54.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The IUPAC name of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate (CID 142958333) is [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate.
What is the SMILES notation for [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The canonical SMILES for [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate is CN(C)CCCN(C)C(=O)OCC1CCCC2=Cc3c(cnn3-c3ccc(F)cc3)CC21C.
What is the InChIKey of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate?
The InChIKey is NSHOUTZIICDGDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H35FN4O2/c1-26-16-19-17-28-31(23-11-9-22(27)10-12-23)24(19)15-20(26)7-5-8-21(26)18-33-25(32)30(4)14-6-13-29(2)3/h9-12,15,17,21H,5-8,13-14,16,18H2,1-4H3.
What are the key properties of [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate?
[1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate has a molecular weight of 454.59 g/mol, XLogP of 4.78, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-fluorophenyl)-4a-methyl-5,6,7,8-tetrahydro-4H-benzo[f]indazol-5-yl]methyl N-[3-(dimethylamino)propyl]-N-methylcarbamate is sourced from PubChem (CID 142958333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).