N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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

C33H40F2N2O2 — CID 126541057

IUPACN-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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
SMILESCCC(F)(F)CCN(O)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C33H40F2N2O2/c1-3-32(34,35)15-17-37(38)27-7-6-25-19-26-10-12-30(2)28(23-5-4-22-11-16-36-21-24(22)18-23)8-9-29(30)33(26)14-13-31(25,20-27)39-33/h4-5,10-11,16,18-19,21,27-29,38H,3,6-9,12-15,17,20H2,1-2H3/t27-,28+,29+,30+,31+,33+/m0/s1
InChIKeyMOCZTVVBMOMFRH-RPCSGBONSA-N
MW534.69 g/mol
LogP7.97
Rot. Bonds6

About N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 126541057) has the molecular formula C33H40F2N2O2 and a molecular weight of 534.69 g/mol. Its IUPAC name is N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 NameN-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 CID126541057
Molecular FormulaC33H40F2N2O2
Molecular Weight534.69 g/mol
Exact Mass534.31
IUPAC NameN-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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
SMILESCCC(F)(F)CCN(O)[C@H]1CCC2=CC3=CC[C@]4(C)[C@@H](c5ccc6ccncc6c5)CC[C@H]4[C@@]34CC[C@]2(C1)O4
InChIInChI=1S/C33H40F2N2O2/c1-3-32(34,35)15-17-37(38)27-7-6-25-19-26-10-12-30(2)28(23-5-4-22-11-16-36-21-24(22)18-23)8-9-29(30)33(26)14-13-31(25,20-27)39-33/h4-5,10-11,16,18-19,21,27-29,38H,3,6-9,12-15,17,20H2,1-2H3/t27-,28+,29+,30+,31+,33+/m0/s1
InChIKeyMOCZTVVBMOMFRH-RPCSGBONSA-N
XLogP7.97
TPSA45.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.69
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 126541057) is N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 CCC(F)(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-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 MOCZTVVBMOMFRH-RPCSGBONSA-N. The full InChI is InChI=1S/C33H40F2N2O2/c1-3-32(34,35)15-17-37(38)27-7-6-25-19-26-10-12-30(2)28(23-5-4-22-11-16-36-21-24(22)18-23)8-9-29(30)33(26)14-13-31(25,20-27)39-33/h4-5,10-11,16,18-19,21,27-29,38H,3,6-9,12-15,17,20H2,1-2H3/t27-,28+,29+,30+,31+,33+/m0/s1.
What are the key properties of N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 534.69 g/mol, XLogP of 7.97, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,3-difluoropentyl)-N-[(1S,2R,5S,6R,14S,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 126541057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).