tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate

C28H32FN5O3 — CID 90318852

IUPACtert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Nc4ccc(F)cc4N)ncc3c2C2CC2)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)24-9-6-18-14-23(31-16-20(18)25(24)17-4-5-17)26(35)32-22-8-7-19(29)15-21(22)30/h6-9,14-17H,4-5,10-13,30H2,1-3H3,(H,32,35)
InChIKeyCDFLZXFKNMUGHA-UHFFFAOYSA-N
MW505.59 g/mol
LogP5.14
Rot. Bonds4

About tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate

tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate (PubChem CID 90318852) has the molecular formula C28H32FN5O3 and a molecular weight of 505.59 g/mol. Its IUPAC name is tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
PubChem CID90318852
Molecular FormulaC28H32FN5O3
Molecular Weight505.59 g/mol
Exact Mass505.25
IUPAC Nametert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Nc4ccc(F)cc4N)ncc3c2C2CC2)CC1
InChIInChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)24-9-6-18-14-23(31-16-20(18)25(24)17-4-5-17)26(35)32-22-8-7-19(29)15-21(22)30/h6-9,14-17H,4-5,10-13,30H2,1-3H3,(H,32,35)
InChIKeyCDFLZXFKNMUGHA-UHFFFAOYSA-N
XLogP5.14
TPSA100.79 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.59
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The IUPAC name of tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate (CID 90318852) is tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate.
What is the SMILES notation for tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The canonical SMILES for tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate is CC(C)(C)OC(=O)N1CCN(c2ccc3cc(C(=O)Nc4ccc(F)cc4N)ncc3c2C2CC2)CC1.
What is the InChIKey of tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
The InChIKey is CDFLZXFKNMUGHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32FN5O3/c1-28(2,3)37-27(36)34-12-10-33(11-13-34)24-9-6-18-14-23(31-16-20(18)25(24)17-4-5-17)26(35)32-22-8-7-19(29)15-21(22)30/h6-9,14-17H,4-5,10-13,30H2,1-3H3,(H,32,35).
What are the key properties of tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate?
tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate has a molecular weight of 505.59 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-[3-[(2-amino-4-fluorophenyl)carbamoyl]-8-cyclopropylisoquinolin-7-yl]piperazine-1-carboxylate is sourced from PubChem (CID 90318852), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).