[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

C29H28FN3O4 — CID 118093061

IUPAC[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1nccc2cc(N(Cc3ccccc3)Cc3ccccc3)c(F)cc12
InChIInChI=1S/C29H28FN3O4/c1-29(2,3)37-28(36)33(27(34)35)26-23-17-24(30)25(16-22(23)14-15-31-26)32(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3,(H,34,35)
InChIKeyWEMUKJSVKARIAB-UHFFFAOYSA-N
MW501.56 g/mol
LogP7.00
Rot. Bonds6

About [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid

[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (PubChem CID 118093061) has the molecular formula C29H28FN3O4 and a molecular weight of 501.56 g/mol. Its IUPAC name is [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.

Molecular Properties

Compound Name[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
PubChem CID118093061
Molecular FormulaC29H28FN3O4
Molecular Weight501.56 g/mol
Exact Mass501.21
IUPAC Name[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
SMILESCC(C)(C)OC(=O)N(C(=O)O)c1nccc2cc(N(Cc3ccccc3)Cc3ccccc3)c(F)cc12
InChIInChI=1S/C29H28FN3O4/c1-29(2,3)37-28(36)33(27(34)35)26-23-17-24(30)25(16-22(23)14-15-31-26)32(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3,(H,34,35)
InChIKeyWEMUKJSVKARIAB-UHFFFAOYSA-N
XLogP7.00
TPSA82.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500501.56
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-(7-methylisoquinolin-1-yl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972974
(3-fluoro-4-methyl-2-pyridinyl)-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 174161572
tert-butyl N-[6-(2-aminoethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 154608024
tert-butyl 4-[4-(dibenzylamino)-2,5-difluorophenyl]piperazine-1-carboxylate
CID 86725376
tert-butyl N-benzyl-N-(bromomethyl)carbamate
CID 175490279
tert-butyl N-[7-(azidomethyl)isoquinolin-1-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 58972934
tert-butyl N-benzyl-N-(3-formyl-2-pyridinyl)carbamate
CID 89294160
tert-butyl N-benzyl-N-[[4-(trifluoromethyl)phenyl]methyl]carbamate
CID 141074386
tert-butyl N-benzyl-N-formylcarbamate
CID 53419906
tert-butyl N-benzyl-N-(2-hydroxypropan-2-yl)carbamate
CID 139793857
tert-butyl N-[5-[(7-chloroisoquinolin-1-yl)-methylamino]-2-pyridinyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 122451778
[6-(aminomethyl)-4-bromoisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid
CID 122457840

Frequently Asked Questions

What is the IUPAC name of [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The IUPAC name of [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid (CID 118093061) is [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid.
What is the SMILES notation for [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The canonical SMILES for [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is CC(C)(C)OC(=O)N(C(=O)O)c1nccc2cc(N(Cc3ccccc3)Cc3ccccc3)c(F)cc12.
What is the InChIKey of [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
The InChIKey is WEMUKJSVKARIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28FN3O4/c1-29(2,3)37-28(36)33(27(34)35)26-23-17-24(30)25(16-22(23)14-15-31-26)32(18-20-10-6-4-7-11-20)19-21-12-8-5-9-13-21/h4-17H,18-19H2,1-3H3,(H,34,35).
What are the key properties of [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid?
[6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid has a molecular weight of 501.56 g/mol, XLogP of 7.00, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(dibenzylamino)-7-fluoroisoquinolin-1-yl]-[(2-methylpropan-2-yl)oxycarbonyl]carbamic acid is sourced from PubChem (CID 118093061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).