N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

C23H22FN5O2 — CID 131673060

IUPACN-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCc1cccc(C(=O)N2CC3Cc4nnc(C(=O)Nc5cccc(F)c5)n4CC3C2)c1
InChIInChI=1S/C23H22FN5O2/c1-14-4-2-5-15(8-14)23(31)28-11-16-9-20-26-27-21(29(20)13-17(16)12-28)22(30)25-19-7-3-6-18(24)10-19/h2-8,10,16-17H,9,11-13H2,1H3,(H,25,30)
InChIKeyRWDLVDBPZUGCPG-UHFFFAOYSA-N
MW419.46 g/mol
LogP2.92
Rot. Bonds3

About N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide

N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (PubChem CID 131673060) has the molecular formula C23H22FN5O2 and a molecular weight of 419.46 g/mol. Its IUPAC name is N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.

Molecular Properties

Compound NameN-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
PubChem CID131673060
Molecular FormulaC23H22FN5O2
Molecular Weight419.46 g/mol
Exact Mass419.18
IUPAC NameN-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
SMILESCc1cccc(C(=O)N2CC3Cc4nnc(C(=O)Nc5cccc(F)c5)n4CC3C2)c1
InChIInChI=1S/C23H22FN5O2/c1-14-4-2-5-15(8-14)23(31)28-11-16-9-20-26-27-21(29(20)13-17(16)12-28)22(30)25-19-7-3-6-18(24)10-19/h2-8,10,16-17H,9,11-13H2,1H3,(H,25,30)
InChIKeyRWDLVDBPZUGCPG-UHFFFAOYSA-N
XLogP2.92
TPSA80.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.46
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-fluorophenyl)-5-(2-methylfuran-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131673055
12-N-(3-fluorophenyl)-5-N,5-N-dimethyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-5,12-dicarboxamide
CID 131673069
5-cyclobutyl-N-(3-fluorophenyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide;2,2,2-trifluoroacetic acid
CID 155827450
N-phenyl-5-(thiophene-3-carbonyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670421
5-(cyclopropanecarbonyl)-N-phenyl-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide
CID 131670433
(3R)-N-(3-fluorophenyl)-1-(3-methylbenzoyl)piperidine-3-carboxamide
CID 94082579
N-(3-fluorophenyl)-1-(3-methylbenzoyl)piperidine-4-carboxamide
CID 113008221
N-[3-[(3-fluorobenzoyl)amino]phenyl]-3-methylbenzamide
CID 46785922
N-(3-fluorophenyl)-3-(pyrrolidine-1-carbonyl)benzamide
CID 109051768
3-(azepane-1-carbonyl)-N-(3-fluorophenyl)benzamide
CID 109056732
3-methyl-N-[3-(4-methylpiperazine-1-carbonyl)phenyl]benzamide
CID 26157849
3-methyl-N-[3-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]benzamide
CID 7761249

Frequently Asked Questions

What is the IUPAC name of N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The IUPAC name of N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide (CID 131673060) is N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide.
What is the SMILES notation for N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The canonical SMILES for N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is Cc1cccc(C(=O)N2CC3Cc4nnc(C(=O)Nc5cccc(F)c5)n4CC3C2)c1.
What is the InChIKey of N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
The InChIKey is RWDLVDBPZUGCPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22FN5O2/c1-14-4-2-5-15(8-14)23(31)28-11-16-9-20-26-27-21(29(20)13-17(16)12-28)22(30)25-19-7-3-6-18(24)10-19/h2-8,10,16-17H,9,11-13H2,1H3,(H,25,30).
What are the key properties of N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide?
N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide has a molecular weight of 419.46 g/mol, XLogP of 2.92, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-fluorophenyl)-5-(3-methylbenzoyl)-1,5,10,11-tetrazatricyclo[7.3.0.03,7]dodeca-9,11-diene-12-carboxamide is sourced from PubChem (CID 131673060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).