N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine

C33H41FN2O2 — CID 126541052

About N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine

N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine (PubChem CID 126541052) has the molecular formula C33H41FN2O2 and a molecular weight of 516.70 g/mol. Its IUPAC name is N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine.

Molecular Properties

• Compound Name: N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine
• PubChem CID: 126541052
• Molecular Formula: C33H41FN2O2
• Molecular Weight: 516.70 g/mol
• Exact Mass: 516.32
• IUPAC Name: N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine
• SMILES: CC[C@H](F)CCN(O)[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
• InChI: InChI=1S/C33H41FN2O2/c1-3-27(34)12-17-36(37)28-7-6-25-19-26-10-13-31(2)29(23-5-4-22-11-16-35-21-24(22)18-23)8-9-30(31)33(26)15-14-32(25,20-28)38-33/h4-5,10-11,16,18-19,21,27-30,37H,3,6-9,12-15,17,20H2,1-2H3/t27-,28+,29+,30+,31+,32+,33+/m0/s1
• InChIKey: BHKOXWBJOVZAEX-LWBMJDBZSA-N
• XLogP: 7.67
• TPSA: 45.59 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	516.70
LogP ≤ 5	7.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine?

The IUPAC name of N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine (CID 126541052) is N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine.

What is the SMILES notation for N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine?

The canonical SMILES for N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine is CC[C@H](F)CCN(O)[C@@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4.

What is the InChIKey of N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine?

The InChIKey is BHKOXWBJOVZAEX-LWBMJDBZSA-N. The full InChI is InChI=1S/C33H41FN2O2/c1-3-27(34)12-17-36(37)28-7-6-25-19-26-10-13-31(2)29(23-5-4-22-11-16-35-21-24(22)18-23)8-9-30(31)33(26)15-14-32(25,20-28)38-33/h4-5,10-11,16,18-19,21,27-30,37H,3,6-9,12-15,17,20H2,1-2H3/t27-,28+,29+,30+,31+,32+,33+/m0/s1.

What are the key properties of N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine?

N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine has a molecular weight of 516.70 g/mol, XLogP of 7.67, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(3S)-3-fluoropentyl]-N-[(1S,2R,5S,6R,14R,16R)-5-isoquinolin-7-yl-6-methyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-yl]hydroxylamine is sourced from PubChem (CID 126541052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).