tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

C30H37FN2O2 — CID 42627949

IUPACtert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1[C@H]2CCCC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C30H37FN2O2/c1-20-24-13-9-8-12-22(24)18-33(29(34)35-30(2,3)4)28(20)26-19-32(17-21-10-6-5-7-11-21)27-15-14-23(31)16-25(26)27/h5-7,10-11,14-16,19-20,22,24,28H,8-9,12-13,17-18H2,1-4H3/t20-,22+,24-,28+/m1/s1
InChIKeyVCZYCFHTPQGZQU-IAZDFEAMSA-N
MW476.64 g/mol
LogP7.56
Rot. Bonds3

About tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (PubChem CID 42627949) has the molecular formula C30H37FN2O2 and a molecular weight of 476.64 g/mol. Its IUPAC name is tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
PubChem CID42627949
Molecular FormulaC30H37FN2O2
Molecular Weight476.64 g/mol
Exact Mass476.28
IUPAC Nametert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate
SMILESC[C@@H]1[C@H]2CCCC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12
InChIInChI=1S/C30H37FN2O2/c1-20-24-13-9-8-12-22(24)18-33(29(34)35-30(2,3)4)28(20)26-19-32(17-21-10-6-5-7-11-21)27-15-14-23(31)16-25(26)27/h5-7,10-11,14-16,19-20,22,24,28H,8-9,12-13,17-18H2,1-4H3/t20-,22+,24-,28+/m1/s1
InChIKeyVCZYCFHTPQGZQU-IAZDFEAMSA-N
XLogP7.56
TPSA34.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 57.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate 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 tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate (CID 42627949) is tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is C[C@@H]1[C@H]2CCCC[C@H]2CN(C(=O)OC(C)(C)C)[C@@H]1c1cn(Cc2ccccc2)c2ccc(F)cc12.
What is the InChIKey of tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
The InChIKey is VCZYCFHTPQGZQU-IAZDFEAMSA-N. The full InChI is InChI=1S/C30H37FN2O2/c1-20-24-13-9-8-12-22(24)18-33(29(34)35-30(2,3)4)28(20)26-19-32(17-21-10-6-5-7-11-21)27-15-14-23(31)16-25(26)27/h5-7,10-11,14-16,19-20,22,24,28H,8-9,12-13,17-18H2,1-4H3/t20-,22+,24-,28+/m1/s1.
What are the key properties of tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate has a molecular weight of 476.64 g/mol, XLogP of 7.56, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S,4R,4aS,8aR)-3-(1-benzyl-5-fluoroindol-3-yl)-4-methyl-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 42627949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).