7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine

C23H24ClF3N4O2 — CID 163227204

IUPAC7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine
SMILESC=C1N=C(N(C)C)c2cc(Cl)c(-c3c(F)cccc3OC(F)F)c3c2N1C(CN(C)C)CO3
InChIInChI=1S/C23H24ClF3N4O2/c1-12-28-22(30(4)5)14-9-15(24)18(19-16(25)7-6-8-17(19)33-23(26)27)21-20(14)31(12)13(11-32-21)10-29(2)3/h6-9,13,23H,1,10-11H2,2-5H3
InChIKeyPPBXPWFZQUPLKC-UHFFFAOYSA-N
MW480.92 g/mol
LogP4.67
Rot. Bonds5

About 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine

7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine (PubChem CID 163227204) has the molecular formula C23H24ClF3N4O2 and a molecular weight of 480.92 g/mol. Its IUPAC name is 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine.

Molecular Properties

Compound Name7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine
PubChem CID163227204
Molecular FormulaC23H24ClF3N4O2
Molecular Weight480.92 g/mol
Exact Mass480.15
IUPAC Name7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine
SMILESC=C1N=C(N(C)C)c2cc(Cl)c(-c3c(F)cccc3OC(F)F)c3c2N1C(CN(C)C)CO3
InChIInChI=1S/C23H24ClF3N4O2/c1-12-28-22(30(4)5)14-9-15(24)18(19-16(25)7-6-8-17(19)33-23(26)27)21-20(14)31(12)13(11-32-21)10-29(2)3/h6-9,13,23H,1,10-11H2,2-5H3
InChIKeyPPBXPWFZQUPLKC-UHFFFAOYSA-N
XLogP4.67
TPSA40.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.92
LogP ≤ 54.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine?
The IUPAC name of 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine (CID 163227204) is 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine.
What is the SMILES notation for 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine?
The canonical SMILES for 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine is C=C1N=C(N(C)C)c2cc(Cl)c(-c3c(F)cccc3OC(F)F)c3c2N1C(CN(C)C)CO3.
What is the InChIKey of 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine?
The InChIKey is PPBXPWFZQUPLKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24ClF3N4O2/c1-12-28-22(30(4)5)14-9-15(24)18(19-16(25)7-6-8-17(19)33-23(26)27)21-20(14)31(12)13(11-32-21)10-29(2)3/h6-9,13,23H,1,10-11H2,2-5H3.
What are the key properties of 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine?
7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine has a molecular weight of 480.92 g/mol, XLogP of 4.67, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-8-[2-(difluoromethoxy)-6-fluorophenyl]-12-[(dimethylamino)methyl]-N,N-dimethyl-2-methylidene-10-oxa-1,3-diazatricyclo[7.3.1.05,13]trideca-3,5,7,9(13)-tetraen-4-amine is sourced from PubChem (CID 163227204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).