N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

C31H36F2N2O — CID 123687644

IUPACN-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCN(CC(F)F)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C34CCC2(C1)O4
InChIInChI=1S/C31H36F2N2O/c1-29-11-9-24-16-23-5-6-25(35(2)19-28(32)33)17-30(23)12-13-31(24,36-30)27(29)8-7-26(29)21-4-3-20-10-14-34-18-22(20)15-21/h3-4,9-10,14-16,18,25-28H,5-8,11-13,17,19H2,1-2H3
InChIKeyVTYKUUQOPYBQCX-UHFFFAOYSA-N
MW490.64 g/mol
LogP7.04
Rot. Bonds4

About N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine

N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (PubChem CID 123687644) has the molecular formula C31H36F2N2O and a molecular weight of 490.64 g/mol. Its IUPAC name is N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.

Molecular Properties

Compound NameN-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
PubChem CID123687644
Molecular FormulaC31H36F2N2O
Molecular Weight490.64 g/mol
Exact Mass490.28
IUPAC NameN-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
SMILESCN(CC(F)F)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C34CCC2(C1)O4
InChIInChI=1S/C31H36F2N2O/c1-29-11-9-24-16-23-5-6-25(35(2)19-28(32)33)17-30(23)12-13-31(24,36-30)27(29)8-7-26(29)21-4-3-20-10-14-34-18-22(20)15-21/h3-4,9-10,14-16,18,25-28H,5-8,11-13,17,19H2,1-2H3
InChIKeyVTYKUUQOPYBQCX-UHFFFAOYSA-N
XLogP7.04
TPSA25.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.64
LogP ≤ 57.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine with MolForge

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Related Compounds

(1S,2R,16R)-N-(2-fluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202827
(1S,2R,6R,14R)-5-isoquinolin-7-yl-N,6-dimethyl-N-propyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 159480589
5-isoquinolin-7-yl-N,6-dimethyl-N-propan-2-yl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 123923722
(1S,2R,14R,16R)-N-cyclopropyl-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202725
N-[(1S,2R,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]-N-methylhydroxylamine
CID 118202882
(1S,2R,16R)-5-isoquinolin-7-yl-N-(2-methoxyethyl)-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 118202828
(1S,2R,5S,6R,14S,16R)-5-isoquinolin-7-yl-6-methyl-N,N-dipropyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine
CID 126502143
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
ethane;(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-ol
CID 162181420
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
7-[(1S,2R,14S,16R)-6,14-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-5-yl]isoquinoline
CID 139294076
(2R,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-amine
CID 140941002

Frequently Asked Questions

What is the IUPAC name of N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The IUPAC name of N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine (CID 123687644) is N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine.
What is the SMILES notation for N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The canonical SMILES for N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is CN(CC(F)F)C1CCC2=CC3=CCC4(C)C(c5ccc6ccncc6c5)CCC4C34CCC2(C1)O4.
What is the InChIKey of N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
The InChIKey is VTYKUUQOPYBQCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H36F2N2O/c1-29-11-9-24-16-23-5-6-25(35(2)19-28(32)33)17-30(23)12-13-31(24,36-30)27(29)8-7-26(29)21-4-3-20-10-14-34-18-22(20)15-21/h3-4,9-10,14-16,18,25-28H,5-8,11-13,17,19H2,1-2H3.
What are the key properties of N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine?
N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine has a molecular weight of 490.64 g/mol, XLogP of 7.04, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,2-difluoroethyl)-5-isoquinolin-7-yl-N,6-dimethyl-19-oxapentacyclo[14.2.1.01,9.02,6.011,16]nonadeca-8,10-dien-14-amine is sourced from PubChem (CID 123687644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).