5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

C43H42F2N10O4 — CID 155175465

IUPAC5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(/C=C\C=C/C)Cc1nc(C(=O)N[C@@H]2C[C@H](F)c3cc(-c4ccc(Cc5nc(C(=O)N[C@H]6C[C@@H](F)c7ccccc7N(C)C6=O)n[nH]5)cc4)ccc3N(C)C2=O)n[nH]1
InChIInChI=1S/C43H42F2N10O4/c1-5-6-7-10-24(2)19-36-48-38(52-50-36)40(56)47-33-23-31(45)29-21-27(17-18-35(29)55(4)43(33)59)26-15-13-25(14-16-26)20-37-49-39(53-51-37)41(57)46-32-22-30(44)28-11-8-9-12-34(28)54(3)42(32)58/h5-18,21,30-33H,2,19-20,22-23H2,1,3-4H3,(H,46,57)(H,47,56)(H,48,50,52)(H,49,51,53)/b6-5-,10-7-/t30-,31+,32+,33-/m1/s1
InChIKeyRESUZVFNBMOEBR-XULWWFHZSA-N
MW800.87 g/mol
LogP5.76
Rot. Bonds11

About 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide

5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 155175465) has the molecular formula C43H42F2N10O4 and a molecular weight of 800.87 g/mol. Its IUPAC name is 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID155175465
Molecular FormulaC43H42F2N10O4
Molecular Weight800.87 g/mol
Exact Mass800.34
IUPAC Name5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESC=C(/C=C\C=C/C)Cc1nc(C(=O)N[C@@H]2C[C@H](F)c3cc(-c4ccc(Cc5nc(C(=O)N[C@H]6C[C@@H](F)c7ccccc7N(C)C6=O)n[nH]5)cc4)ccc3N(C)C2=O)n[nH]1
InChIInChI=1S/C43H42F2N10O4/c1-5-6-7-10-24(2)19-36-48-38(52-50-36)40(56)47-33-23-31(45)29-21-27(17-18-35(29)55(4)43(33)59)26-15-13-25(14-16-26)20-37-49-39(53-51-37)41(57)46-32-22-30(44)28-11-8-9-12-34(28)54(3)42(32)58/h5-18,21,30-33H,2,19-20,22-23H2,1,3-4H3,(H,46,57)(H,47,56)(H,48,50,52)(H,49,51,53)/b6-5-,10-7-/t30-,31+,32+,33-/m1/s1
InChIKeyRESUZVFNBMOEBR-XULWWFHZSA-N
XLogP5.76
TPSA181.96 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.87
LogP ≤ 55.76
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide (CID 155175465) is 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is C=C(/C=C\C=C/C)Cc1nc(C(=O)N[C@@H]2C[C@H](F)c3cc(-c4ccc(Cc5nc(C(=O)N[C@H]6C[C@@H](F)c7ccccc7N(C)C6=O)n[nH]5)cc4)ccc3N(C)C2=O)n[nH]1.
What is the InChIKey of 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is RESUZVFNBMOEBR-XULWWFHZSA-N. The full InChI is InChI=1S/C43H42F2N10O4/c1-5-6-7-10-24(2)19-36-48-38(52-50-36)40(56)47-33-23-31(45)29-21-27(17-18-35(29)55(4)43(33)59)26-15-13-25(14-16-26)20-37-49-39(53-51-37)41(57)46-32-22-30(44)28-11-8-9-12-34(28)54(3)42(32)58/h5-18,21,30-33H,2,19-20,22-23H2,1,3-4H3,(H,46,57)(H,47,56)(H,48,50,52)(H,49,51,53)/b6-5-,10-7-/t30-,31+,32+,33-/m1/s1.
What are the key properties of 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide?
5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 800.87 g/mol, XLogP of 5.76, 11 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[4-[(3R,5S)-5-fluoro-1-methyl-3-[[5-[(3Z,5Z)-2-methylidenehepta-3,5-dienyl]-1H-1,2,4-triazole-3-carbonyl]amino]-2-oxo-4,5-dihydro-3H-1-benzazepin-7-yl]phenyl]methyl]-N-[(3S,5R)-5-fluoro-1-methyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 155175465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).