(10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

C24H21Cl2F6N3O2 — CID 159166121

IUPAC(10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESClc1ccc(Nc2cc3c4c(c2)[C@@H]2CNC[C@@H]2CN4CCC3)cc1Cl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21Cl2N3.C4F6O2/c21-18-4-3-14(8-19(18)22)24-15-6-12-2-1-5-25-11-13-9-23-10-17(13)16(7-15)20(12)25;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,6-8,13,17,23-24H,1-2,5,9-11H2;/t13-,17-;/m1./s1
InChIKeyKLCARZXMVNNOAU-UFIUYGHPSA-N
MW568.35 g/mol
LogP6.06
Rot. Bonds3

About (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione

(10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (PubChem CID 159166121) has the molecular formula C24H21Cl2F6N3O2 and a molecular weight of 568.35 g/mol. Its IUPAC name is (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.

Molecular Properties

Compound Name(10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
PubChem CID159166121
Molecular FormulaC24H21Cl2F6N3O2
Molecular Weight568.35 g/mol
Exact Mass567.09
IUPAC Name(10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione
SMILESClc1ccc(Nc2cc3c4c(c2)[C@@H]2CNC[C@@H]2CN4CCC3)cc1Cl.O=C(C(=O)C(F)(F)F)C(F)(F)F
InChIInChI=1S/C20H21Cl2N3.C4F6O2/c21-18-4-3-14(8-19(18)22)24-15-6-12-2-1-5-25-11-13-9-23-10-17(13)16(7-15)20(12)25;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,6-8,13,17,23-24H,1-2,5,9-11H2;/t13-,17-;/m1./s1
InChIKeyKLCARZXMVNNOAU-UFIUYGHPSA-N
XLogP6.06
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500568.35
LogP ≤ 56.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The IUPAC name of (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione (CID 159166121) is (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione.
What is the SMILES notation for (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The canonical SMILES for (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is Clc1ccc(Nc2cc3c4c(c2)[C@@H]2CNC[C@@H]2CN4CCC3)cc1Cl.O=C(C(=O)C(F)(F)F)C(F)(F)F.
What is the InChIKey of (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
The InChIKey is KLCARZXMVNNOAU-UFIUYGHPSA-N. The full InChI is InChI=1S/C20H21Cl2N3.C4F6O2/c21-18-4-3-14(8-19(18)22)24-15-6-12-2-1-5-25-11-13-9-23-10-17(13)16(7-15)20(12)25;5-3(6,7)1(11)2(12)4(8,9)10/h3-4,6-8,13,17,23-24H,1-2,5,9-11H2;/t13-,17-;/m1./s1.
What are the key properties of (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione?
(10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione has a molecular weight of 568.35 g/mol, XLogP of 6.06, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (10R,14R)-N-(3,4-dichlorophenyl)-1,12-diazatetracyclo[7.6.1.05,16.010,14]hexadeca-5(16),6,8-trien-7-amine;1,1,1,4,4,4-hexafluorobutane-2,3-dione is sourced from PubChem (CID 159166121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).