5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one

C23H17F2N5O2 — CID 164820323

IUPAC5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
SMILESO=C1NCc2cc(F)ccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc1c23
InChIInChI=1S/C23H17F2N5O2/c24-13-1-2-14-12(7-13)8-26-22(31)20-21-17(14)10-28-23(30(21)11-29-20)27-9-16-15-5-6-32-19(15)4-3-18(16)25/h1-4,7,10-11H,5-6,8-9H2,(H,26,31)(H,27,28)
InChIKeyNTQVHLGUYWXRCJ-UHFFFAOYSA-N
MW433.42 g/mol
LogP3.46
Rot. Bonds3

About 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one

5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one (PubChem CID 164820323) has the molecular formula C23H17F2N5O2 and a molecular weight of 433.42 g/mol. Its IUPAC name is 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one.

Molecular Properties

Compound Name5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
PubChem CID164820323
Molecular FormulaC23H17F2N5O2
Molecular Weight433.42 g/mol
Exact Mass433.14
IUPAC Name5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
SMILESO=C1NCc2cc(F)ccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc1c23
InChIInChI=1S/C23H17F2N5O2/c24-13-1-2-14-12(7-13)8-26-22(31)20-21-17(14)10-28-23(30(21)11-29-20)27-9-16-15-5-6-32-19(15)4-3-18(16)25/h1-4,7,10-11H,5-6,8-9H2,(H,26,31)(H,27,28)
InChIKeyNTQVHLGUYWXRCJ-UHFFFAOYSA-N
XLogP3.46
TPSA80.55 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.42
LogP ≤ 53.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one with MolForge

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Related Compounds

15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-6,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one
CID 155580132
CID 155580036
CID 155580036
9-(2,2-difluoropropyl)-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-5-(trifluoromethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one
CID 156621368
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(2-methyl-3-pyridinyl)-1-(methylsulfonimidoyl)imidazo[1,5-c]pyrimidin-5-amine
CID 164820340
1-dimethylphosphoryl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-phenylimidazo[1,5-c]pyrimidin-5-amine
CID 155580049
1-dimethylphosphoryl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-(6-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidin-5-amine
CID 164982452
1-ethenyl-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-[2-(methylamino)phenyl]imidazo[1,5-c]pyrimidin-5-amine
CID 155580127
ethyl 5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-8-(2-methyl-3-pyridinyl)imidazo[1,5-c]pyrimidine-1-carboxylate
CID 139346167
methyl 5-[5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-1-(trifluoromethyl)imidazo[1,5-c]pyrimidin-8-yl]pyridine-2-carboxylate
CID 177144641
N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-8-pyridin-4-yl-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432929
8-(2,4-dichlorophenyl)-N-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methyl]-[1,2,4]triazolo[4,3-c]pyrimidin-5-amine
CID 121432853
5-tert-butyl-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9-(2,2,2-trifluoroethyl)-4,9,12,14,16-pentazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2,4,6,11(18),12,15-heptaen-10-one;8-[6-tert-butyl-4-[(2,2,2-trifluoroethylamino)methyl]-3-pyridinyl]-5-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]imidazo[1,5-c]pyrimidine-1-carboxylic acid;methane
CID 165109173

Frequently Asked Questions

What is the IUPAC name of 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The IUPAC name of 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one (CID 164820323) is 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one.
What is the SMILES notation for 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The canonical SMILES for 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one is O=C1NCc2cc(F)ccc2-c2cnc(NCc3c(F)ccc4c3CCO4)n3cnc1c23.
What is the InChIKey of 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
The InChIKey is NTQVHLGUYWXRCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17F2N5O2/c24-13-1-2-14-12(7-13)8-26-22(31)20-21-17(14)10-28-23(30(21)11-29-20)27-9-16-15-5-6-32-19(15)4-3-18(16)25/h1-4,7,10-11H,5-6,8-9H2,(H,26,31)(H,27,28).
What are the key properties of 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one?
5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one has a molecular weight of 433.42 g/mol, XLogP of 3.46, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-fluoro-15-[(5-fluoro-2,3-dihydro-1-benzofuran-4-yl)methylamino]-9,12,14,16-tetrazatetracyclo[9.6.1.02,7.014,18]octadeca-1(17),2(7),3,5,11(18),12,15-heptaen-10-one is sourced from PubChem (CID 164820323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).