N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide

C23H18F2N6O — CID 56684997

IUPACN-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCc1ccc(F)cc1
InChIInChI=1S/C23H18F2N6O/c24-17-5-1-15(2-6-17)14-26-22(32)10-9-21-27-28-23-20-13-19(16-3-7-18(25)8-4-16)29-31(20)12-11-30(21)23/h1-8,11-13H,9-10,14H2,(H,26,32)
InChIKeyBPEOJZVPIHYAAX-UHFFFAOYSA-N
MW432.43 g/mol
LogP3.57
Rot. Bonds6

About N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide

N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide (PubChem CID 56684997) has the molecular formula C23H18F2N6O and a molecular weight of 432.43 g/mol. Its IUPAC name is N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide.

Molecular Properties

Compound NameN-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
PubChem CID56684997
Molecular FormulaC23H18F2N6O
Molecular Weight432.43 g/mol
Exact Mass432.15
IUPAC NameN-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
SMILESO=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCc1ccc(F)cc1
InChIInChI=1S/C23H18F2N6O/c24-17-5-1-15(2-6-17)14-26-22(32)10-9-21-27-28-23-20-13-19(16-3-7-18(25)8-4-16)29-31(20)12-11-30(21)23/h1-8,11-13H,9-10,14H2,(H,26,32)
InChIKeyBPEOJZVPIHYAAX-UHFFFAOYSA-N
XLogP3.57
TPSA76.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.43
LogP ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide with MolForge

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Related Compounds

N-[(2-chlorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 45499681
N-benzyl-3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685005
ethyl 4-[3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanoyl]piperazine-1-carboxylate
CID 45499680
3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(thiophen-2-ylmethyl)propanamide
CID 56685032
N-benzyl-3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685115
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-[(4-ethoxyphenyl)methyl]propanamide
CID 56685164
1-[4-(4-fluorophenyl)piperazin-1-yl]-3-[11-(4-methoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propan-1-one
CID 56685069
3-[11-(4-chlorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(3-ethoxypropyl)propanamide
CID 56685034
3-[11-(4-butoxyphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685099
N-[(4-bromophenyl)methyl]-3-[2-(4-fluorophenyl)-4-oxopyrazolo[1,5-a]pyrazin-5-yl]propanamide
CID 53332363
3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]-N-(2-phenylethyl)propanamide
CID 56685132
N-[(2-chlorophenyl)methyl]-3-[11-(2,5-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide
CID 56685125

Frequently Asked Questions

What is the IUPAC name of N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
The IUPAC name of N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide (CID 56684997) is N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide.
What is the SMILES notation for N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
The canonical SMILES for N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide is O=C(CCc1nnc2c3cc(-c4ccc(F)cc4)nn3ccn12)NCc1ccc(F)cc1.
What is the InChIKey of N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
The InChIKey is BPEOJZVPIHYAAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18F2N6O/c24-17-5-1-15(2-6-17)14-26-22(32)10-9-21-27-28-23-20-13-19(16-3-7-18(25)8-4-16)29-31(20)12-11-30(21)23/h1-8,11-13H,9-10,14H2,(H,26,32).
What are the key properties of N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide?
N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide has a molecular weight of 432.43 g/mol, XLogP of 3.57, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-fluorophenyl)methyl]-3-[11-(4-fluorophenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-1(12),2,4,7,10-pentaen-5-yl]propanamide is sourced from PubChem (CID 56684997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).