tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

C23H26FN3O6 — CID 46228503

IUPACtert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O6/c1-23(2,3)33-22(30)27-12-15-10-18(32-13-20(28)26-31)9-4-14(15)11-19(27)21(29)25-17-7-5-16(24)6-8-17/h4-10,19,31H,11-13H2,1-3H3,(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyOWTCPDPLVRLABE-IBGZPJMESA-N
MW459.47 g/mol
LogP3.01
Rot. Bonds5

About tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate

tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (PubChem CID 46228503) has the molecular formula C23H26FN3O6 and a molecular weight of 459.47 g/mol. Its IUPAC name is tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.

Molecular Properties

Compound Nametert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
PubChem CID46228503
Molecular FormulaC23H26FN3O6
Molecular Weight459.47 g/mol
Exact Mass459.18
IUPAC Nametert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate
SMILESCC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C23H26FN3O6/c1-23(2,3)33-22(30)27-12-15-10-18(32-13-20(28)26-31)9-4-14(15)11-19(27)21(29)25-17-7-5-16(24)6-8-17/h4-10,19,31H,11-13H2,1-3H3,(H,25,29)(H,26,28)/t19-/m0/s1
InChIKeyOWTCPDPLVRLABE-IBGZPJMESA-N
XLogP3.01
TPSA117.20 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.47
LogP ≤ 53.01
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 (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The IUPAC name of tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate (CID 46228503) is tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate.
What is the SMILES notation for tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The canonical SMILES for tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is CC(C)(C)OC(=O)N1Cc2cc(OCC(=O)NO)ccc2C[C@H]1C(=O)Nc1ccc(F)cc1.
What is the InChIKey of tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
The InChIKey is OWTCPDPLVRLABE-IBGZPJMESA-N. The full InChI is InChI=1S/C23H26FN3O6/c1-23(2,3)33-22(30)27-12-15-10-18(32-13-20(28)26-31)9-4-14(15)11-19(27)21(29)25-17-7-5-16(24)6-8-17/h4-10,19,31H,11-13H2,1-3H3,(H,25,29)(H,26,28)/t19-/m0/s1.
What are the key properties of tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate?
tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate has a molecular weight of 459.47 g/mol, XLogP of 3.01, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3S)-3-[(4-fluorophenyl)carbamoyl]-7-[2-(hydroxyamino)-2-oxoethoxy]-3,4-dihydro-1H-isoquinoline-2-carboxylate is sourced from PubChem (CID 46228503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).