tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate

C27H28FN3O6S — CID 10792571

IUPACtert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C27H28FN3O6S/c1-27(2,3)37-26(33)29-22-11-6-19-15-24(25(32)30-34)31(16-20(19)14-22)38(35,36)23-12-7-18(8-13-23)17-4-9-21(28)10-5-17/h4-14,24,34H,15-16H2,1-3H3,(H,29,33)(H,30,32)/t24-/m1/s1
InChIKeyIGRVUOPMHNISAV-XMMPIXPASA-N
MW541.60 g/mol
LogP4.46
Rot. Bonds5

About tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate

tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate (PubChem CID 10792571) has the molecular formula C27H28FN3O6S and a molecular weight of 541.60 g/mol. Its IUPAC name is tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
PubChem CID10792571
Molecular FormulaC27H28FN3O6S
Molecular Weight541.60 g/mol
Exact Mass541.17
IUPAC Nametert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate
SMILESCC(C)(C)OC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2
InChIInChI=1S/C27H28FN3O6S/c1-27(2,3)37-26(33)29-22-11-6-19-15-24(25(32)30-34)31(16-20(19)14-22)38(35,36)23-12-7-18(8-13-23)17-4-9-21(28)10-5-17/h4-14,24,34H,15-16H2,1-3H3,(H,29,33)(H,30,32)/t24-/m1/s1
InChIKeyIGRVUOPMHNISAV-XMMPIXPASA-N
XLogP4.46
TPSA125.04 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.60
LogP ≤ 54.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The IUPAC name of tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate (CID 10792571) is tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate is CC(C)(C)OC(=O)Nc1ccc2c(c1)CN(S(=O)(=O)c1ccc(-c3ccc(F)cc3)cc1)[C@@H](C(=O)NO)C2.
What is the InChIKey of tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
The InChIKey is IGRVUOPMHNISAV-XMMPIXPASA-N. The full InChI is InChI=1S/C27H28FN3O6S/c1-27(2,3)37-26(33)29-22-11-6-19-15-24(25(32)30-34)31(16-20(19)14-22)38(35,36)23-12-7-18(8-13-23)17-4-9-21(28)10-5-17/h4-14,24,34H,15-16H2,1-3H3,(H,29,33)(H,30,32)/t24-/m1/s1.
What are the key properties of tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate?
tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate has a molecular weight of 541.60 g/mol, XLogP of 4.46, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3R)-2-[4-(4-fluorophenyl)phenyl]sulfonyl-3-(hydroxycarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]carbamate is sourced from PubChem (CID 10792571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).