3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

C27H21F2N3O2 — CID 16718373

IUPAC3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc4cccc(/N=C/c5cccc(F)c5F)c4c(c23)C1=O
InChIInChI=1S/C27H21F2N3O2/c1-31(2)12-13-32-26(33)19-9-3-6-16-14-17-7-5-11-21(23(17)24(22(16)19)27(32)34)30-15-18-8-4-10-20(28)25(18)29/h3-11,14-15H,12-13H2,1-2H3/b30-15+
InChIKeyOATWGJFUKMHMLU-FJEPWZHXSA-N
MW457.48 g/mol
LogP5.18
Rot. Bonds5

About 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione

3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (PubChem CID 16718373) has the molecular formula C27H21F2N3O2 and a molecular weight of 457.48 g/mol. Its IUPAC name is 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione.

Molecular Properties

Compound Name3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
PubChem CID16718373
Molecular FormulaC27H21F2N3O2
Molecular Weight457.48 g/mol
Exact Mass457.16
IUPAC Name3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
SMILESCN(C)CCN1C(=O)c2cccc3cc4cccc(/N=C/c5cccc(F)c5F)c4c(c23)C1=O
InChIInChI=1S/C27H21F2N3O2/c1-31(2)12-13-32-26(33)19-9-3-6-16-14-17-7-5-11-21(23(17)24(22(16)19)27(32)34)30-15-18-8-4-10-20(28)25(18)29/h3-11,14-15H,12-13H2,1-2H3/b30-15+
InChIKeyOATWGJFUKMHMLU-FJEPWZHXSA-N
XLogP5.18
TPSA52.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.48
LogP ≤ 55.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

15-[2-(dimethylamino)ethyl]-6-[(4-methylphenyl)methylideneamino]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione
CID 16718517
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-prop-2-enylcarbamic acid
CID 87507243
2-[2-(dimethylamino)ethyl]-5-nitrobenzo[de]isoquinoline-1,3-dione;hydrochloride
CID 12680929
1-[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-3-yl]-3-[4-(trifluoromethoxy)phenyl]thiourea;ethane
CID 143454717
10-amino-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 11724386
10-(dimethylamino)-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2,4,6,8,10,12-heptaene-14,16-dione
CID 10570585
5-amino-2-[2-(dimethylamino)ethyl]benzo[de]isoquinoline-1,3-dione;2-hydroxyacetic acid
CID 10150216
2-[2-[3-[2-(1,3-dioxobenzo[de]isoquinolin-2-yl)ethyl-methylamino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione;ethane
CID 143501202
[15-[2-(dimethylamino)ethyl]-14,16-dioxo-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaen-6-yl]-octylcarbamic acid
CID 87507127
2-[2-[3-[2-aminoethyl(methyl)amino]propyl-methylamino]ethyl]benzo[de]isoquinoline-1,3-dione
CID 68583900
2-[3-[2-(dimethylamino)ethylamino]propyl]benzo[de]isoquinoline-1,3-dione
CID 171358194
1-(4-chlorophenyl)-3-[2-[2-(dimethylamino)ethyl]-1,3-dioxobenzo[de]isoquinolin-5-yl]thiourea
CID 11719410

Frequently Asked Questions

What is the IUPAC name of 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
The IUPAC name of 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione (CID 16718373) is 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione.
What is the SMILES notation for 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
The canonical SMILES for 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is CN(C)CCN1C(=O)c2cccc3cc4cccc(/N=C/c5cccc(F)c5F)c4c(c23)C1=O.
What is the InChIKey of 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
The InChIKey is OATWGJFUKMHMLU-FJEPWZHXSA-N. The full InChI is InChI=1S/C27H21F2N3O2/c1-31(2)12-13-32-26(33)19-9-3-6-16-14-17-7-5-11-21(23(17)24(22(16)19)27(32)34)30-15-18-8-4-10-20(28)25(18)29/h3-11,14-15H,12-13H2,1-2H3/b30-15+.
What are the key properties of 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione?
3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione has a molecular weight of 457.48 g/mol, XLogP of 5.18, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2,3-difluorophenyl)methylideneamino]-15-[2-(dimethylamino)ethyl]-15-azatetracyclo[7.7.1.02,7.013,17]heptadeca-1(17),2(7),3,5,8,10,12-heptaene-14,16-dione is sourced from PubChem (CID 16718373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).