(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C23H26F2N4O3 — CID 50903993

IUPAC(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H26F2N4O3/c1-13(2)21(22(31)26-16-6-7-17(24)18(25)9-16)27-23(32)28-10-14-8-15(12-28)19-4-3-5-20(30)29(19)11-14/h3-7,9,13-15,21H,8,10-12H2,1-2H3,(H,26,31)(H,27,32)/t14-,15+,21-/m0/s1
InChIKeyMGDJTRLJKJFOTF-ZSDSOXJFSA-N
MW444.48 g/mol
LogP2.92
Rot. Bonds4

About (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 50903993) has the molecular formula C23H26F2N4O3 and a molecular weight of 444.48 g/mol. Its IUPAC name is (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

Compound Name(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
PubChem CID50903993
Molecular FormulaC23H26F2N4O3
Molecular Weight444.48 g/mol
Exact Mass444.20
IUPAC Name(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
SMILESCC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C23H26F2N4O3/c1-13(2)21(22(31)26-16-6-7-17(24)18(25)9-16)27-23(32)28-10-14-8-15(12-28)19-4-3-5-20(30)29(19)11-14/h3-7,9,13-15,21H,8,10-12H2,1-2H3,(H,26,31)(H,27,32)/t14-,15+,21-/m0/s1
InChIKeyMGDJTRLJKJFOTF-ZSDSOXJFSA-N
XLogP2.92
TPSA83.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.48
LogP ≤ 52.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 5193982
(1S,9R)-N-[(2S)-3-methyl-1-oxo-1-(4-propan-2-ylanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163060653
(1S,9R)-N-[(2S)-1-(3-methoxyanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 162984316
(1S,9R)-N-[(2S)-1-(4-ethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163072124
N-[3-methyl-1-oxo-1-(4-phenoxyanilino)butan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3469423
(1S,9R)-N-[(2S)-1-(3-fluoroanilino)-1-oxopropan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163075416
(1S,9R)-N-[(2S)-1-(2,3-dimethylanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163070180
methyl (2S)-3-methyl-2-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]butanoate
CID 171153007
methyl 2-fluoro-5-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl)amino]benzoate
CID 73254401
N-(3-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 3226880
(1S,9R)-N-(4-fluorophenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 1347102
(1R,9R)-N-[1-(3,5-difluoro-4-pyridinyl)ethyl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 136582530

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The IUPAC name of (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 50903993) is (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.
What is the SMILES notation for (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The canonical SMILES for (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is CC(C)[C@H](NC(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
The InChIKey is MGDJTRLJKJFOTF-ZSDSOXJFSA-N. The full InChI is InChI=1S/C23H26F2N4O3/c1-13(2)21(22(31)26-16-6-7-17(24)18(25)9-16)27-23(32)28-10-14-8-15(12-28)19-4-3-5-20(30)29(19)11-14/h3-7,9,13-15,21H,8,10-12H2,1-2H3,(H,26,31)(H,27,32)/t14-,15+,21-/m0/s1.
What are the key properties of (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?
(1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 444.48 g/mol, XLogP of 2.92, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-N-[(2S)-1-(3,4-difluoroanilino)-3-methyl-1-oxobutan-2-yl]-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 50903993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).