2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

C37H37F2N5O3 — CID 124834003

IUPAC2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)c4c(F)cccc4F)c3)C[C@H]2C)c1
InChIInChI=1S/C37H37F2N5O3/c1-23-6-3-7-28(16-23)43-15-14-41(19-24(43)2)37(47)26-12-13-33(31(18-26)40-36(46)35-29(38)8-4-9-30(35)39)42-20-25-17-27(22-42)32-10-5-11-34(45)44(32)21-25/h3-13,16,18,24-25,27H,14-15,17,19-22H2,1-2H3,(H,40,46)/t24-,25-,27+/m1/s1
InChIKeyCFDQXKGAJHNDMD-SLQPCKNISA-N
MW637.73 g/mol
LogP5.66
Rot. Bonds5

About 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide

2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (PubChem CID 124834003) has the molecular formula C37H37F2N5O3 and a molecular weight of 637.73 g/mol. Its IUPAC name is 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.

Molecular Properties

Compound Name2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
PubChem CID124834003
Molecular FormulaC37H37F2N5O3
Molecular Weight637.73 g/mol
Exact Mass637.29
IUPAC Name2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
SMILESCc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)c4c(F)cccc4F)c3)C[C@H]2C)c1
InChIInChI=1S/C37H37F2N5O3/c1-23-6-3-7-28(16-23)43-15-14-41(19-24(43)2)37(47)26-12-13-33(31(18-26)40-36(46)35-29(38)8-4-9-30(35)39)42-20-25-17-27(22-42)32-10-5-11-34(45)44(32)21-25/h3-13,16,18,24-25,27H,14-15,17,19-22H2,1-2H3,(H,40,46)/t24-,25-,27+/m1/s1
InChIKeyCFDQXKGAJHNDMD-SLQPCKNISA-N
XLogP5.66
TPSA77.89 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.73
LogP ≤ 55.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide with MolForge

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Related Compounds

N-[5-[3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]pyridine-4-carboxamide
CID 46370949
2-bromo-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 124775499
(E)-N-[5-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-3-phenylprop-2-enamide
CID 129430866
2,6-difluoro-N-[5-[(2-fluorophenyl)carbamoyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 98362452
N-[5-[(5-chloro-2,4-dimethoxyphenyl)carbamoyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-2,6-difluorobenzamide
CID 46371141
4-fluoro-N-[5-(morpholine-4-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 3702103
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-4-methoxybenzamide
CID 23853655
N-[5-(azepane-1-carbonyl)-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]-4-tert-butylbenzamide
CID 98238403
4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]benzamide
CID 46370924
4-fluoro-N-[5-[4-(4-nitrophenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide
CID 92907368
N-[5-(4-acetylpiperazine-1-carbonyl)-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)phenyl]-3,4,5-trimethoxybenzamide
CID 46370887
ethyl 4-[4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-[[3-(trifluoromethyl)benzoyl]amino]benzoyl]piperazine-1-carboxylate
CID 46371142

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?
The IUPAC name of 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide (CID 124834003) is 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide.
What is the SMILES notation for 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?
The canonical SMILES for 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is Cc1cccc(N2CCN(C(=O)c3ccc(N4C[C@H]5C[C@@H](C4)c4cccc(=O)n4C5)c(NC(=O)c4c(F)cccc4F)c3)C[C@H]2C)c1.
What is the InChIKey of 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?
The InChIKey is CFDQXKGAJHNDMD-SLQPCKNISA-N. The full InChI is InChI=1S/C37H37F2N5O3/c1-23-6-3-7-28(16-23)43-15-14-41(19-24(43)2)37(47)26-12-13-33(31(18-26)40-36(46)35-29(38)8-4-9-30(35)39)42-20-25-17-27(22-42)32-10-5-11-34(45)44(32)21-25/h3-13,16,18,24-25,27H,14-15,17,19-22H2,1-2H3,(H,40,46)/t24-,25-,27+/m1/s1.
What are the key properties of 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide?
2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide has a molecular weight of 637.73 g/mol, XLogP of 5.66, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-[5-[(3R)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-2-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]phenyl]benzamide is sourced from PubChem (CID 124834003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).