N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide

C25H28ClFN6O — CID 53076477

IUPACN-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
SMILESCc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(F)cc5Cl)N4C=CN3N2)cc1C
InChIInChI=1S/C25H28ClFN6O/c1-15-3-4-17(11-16(15)2)21-13-22-25-30-29-23(32(25)9-10-33(22)31-21)7-8-24(34)28-14-18-5-6-19(27)12-20(18)26/h3-6,9-12,21-22,25,30-31H,7-8,13-14H2,1-2H3,(H,28,34)
InChIKeySTSXTWAVFSGQCE-UHFFFAOYSA-N
MW482.99 g/mol
LogP3.84
Rot. Bonds6

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

N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide (PubChem CID 53076477) has the molecular formula C25H28ClFN6O and a molecular weight of 482.99 g/mol. Its IUPAC name is N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide.

Molecular Properties

Compound NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
PubChem CID53076477
Molecular FormulaC25H28ClFN6O
Molecular Weight482.99 g/mol
Exact Mass482.20
IUPAC NameN-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide
SMILESCc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(F)cc5Cl)N4C=CN3N2)cc1C
InChIInChI=1S/C25H28ClFN6O/c1-15-3-4-17(11-16(15)2)21-13-22-25-30-29-23(32(25)9-10-33(22)31-21)7-8-24(34)28-14-18-5-6-19(27)12-20(18)26/h3-6,9-12,21-22,25,30-31H,7-8,13-14H2,1-2H3,(H,28,34)
InChIKeySTSXTWAVFSGQCE-UHFFFAOYSA-N
XLogP3.84
TPSA72.00 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.99
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Frequently Asked Questions

What is the IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
The IUPAC name of N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide (CID 53076477) is N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide.
What is the SMILES notation for N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
The canonical SMILES for N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide is Cc1ccc(C2CC3C4NN=C(CCC(=O)NCc5ccc(F)cc5Cl)N4C=CN3N2)cc1C.
What is the InChIKey of N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
The InChIKey is STSXTWAVFSGQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClFN6O/c1-15-3-4-17(11-16(15)2)21-13-22-25-30-29-23(32(25)9-10-33(22)31-21)7-8-24(34)28-14-18-5-6-19(27)12-20(18)26/h3-6,9-12,21-22,25,30-31H,7-8,13-14H2,1-2H3,(H,28,34).
What are the key properties of N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide?
N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide has a molecular weight of 482.99 g/mol, XLogP of 3.84, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chloro-4-fluorophenyl)methyl]-3-[11-(3,4-dimethylphenyl)-3,4,6,9,10-pentazatricyclo[7.3.0.02,6]dodeca-4,7-dien-5-yl]propanamide is sourced from PubChem (CID 53076477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).