5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide

C23H23N5O2 — CID 134201587

IUPAC5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC1C2c3ccccc3N(C)C(=O)[C@@H](NC(=O)c3n[nH]c(Cc4ccccc4)n3)C12
InChIInChI=1S/C23H23N5O2/c1-13-18-15-10-6-7-11-16(15)28(2)23(30)20(19(13)18)25-22(29)21-24-17(26-27-21)12-14-8-4-3-5-9-14/h3-11,13,18-20H,12H2,1-2H3,(H,25,29)(H,24,26,27)/t13?,18?,19?,20-/m0/s1
InChIKeyWFKFJBSBMIOLCF-OUXGVVSZSA-N
MW401.47 g/mol
LogP2.52
Rot. Bonds4

About 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide

5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide (PubChem CID 134201587) has the molecular formula C23H23N5O2 and a molecular weight of 401.47 g/mol. Its IUPAC name is 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide.

Molecular Properties

Compound Name5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
PubChem CID134201587
Molecular FormulaC23H23N5O2
Molecular Weight401.47 g/mol
Exact Mass401.19
IUPAC Name5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
SMILESCC1C2c3ccccc3N(C)C(=O)[C@@H](NC(=O)c3n[nH]c(Cc4ccccc4)n3)C12
InChIInChI=1S/C23H23N5O2/c1-13-18-15-10-6-7-11-16(15)28(2)23(30)20(19(13)18)25-22(29)21-24-17(26-27-21)12-14-8-4-3-5-9-14/h3-11,13,18-20H,12H2,1-2H3,(H,25,29)(H,24,26,27)/t13?,18?,19?,20-/m0/s1
InChIKeyWFKFJBSBMIOLCF-OUXGVVSZSA-N
XLogP2.52
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.47
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(2R)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide
CID 134201568
5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130299404
5-benzyl-N-[(3S,4R)-1,4-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130340606
5-benzyl-N-[(3S,5S)-1,5-dimethyl-2-oxo-4,5-dihydro-3H-1-benzazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 130317284
N-[(1aR,2R,8bS)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;N-[(1aS,2S,8bR)-4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-1,2,4-triazole-3-carboxamide;2-amino-4-methyl-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-3-one;5-benzyl-N-(4-methyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl)-1H-1,2,4-triazole-3-carboxamide;5-benzyl-1H-1,2,4-triazole-3-carboxylic acid;methane;hydrochloride
CID 161249946
5-benzyl-N-[(3R)-7-bromo-5-methyl-4-oxo-2,3-dihydro-1,5-benzothiazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 146702426
5-benzyl-N-(11-cyano-7-methyl-6-oxo-7,9-diazatricyclo[6.4.0.02,4]dodeca-1(8),9,11-trien-5-yl)-1H-1,2,4-triazole-3-carboxamide
CID 130317384
5-benzyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide;methoxycyclopentane
CID 122456186
5-benzyl-N-[(11S)-9-methyl-10-oxo-3,5,9-triazatricyclo[6.4.1.04,13]trideca-1,4,6,8(13)-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 167513788
5-benzyl-N-[(11S)-9-methyl-3-naphthalen-1-yl-10-oxo-3,9-diazatricyclo[6.4.1.04,13]trideca-1,4(13),5,7-tetraen-11-yl]-1H-1,2,4-triazole-3-carboxamide
CID 176628846
5-benzyl-N-(8-cyclopropyl-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 118557479
5-benzyl-N-[(3S)-5-methyl-4-oxo-8-prop-1-en-2-yl-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-1,2,4-triazole-3-carboxamide
CID 155678118

Frequently Asked Questions

What is the IUPAC name of 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide?
The IUPAC name of 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide (CID 134201587) is 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide.
What is the SMILES notation for 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide?
The canonical SMILES for 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide is CC1C2c3ccccc3N(C)C(=O)[C@@H](NC(=O)c3n[nH]c(Cc4ccccc4)n3)C12.
What is the InChIKey of 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide?
The InChIKey is WFKFJBSBMIOLCF-OUXGVVSZSA-N. The full InChI is InChI=1S/C23H23N5O2/c1-13-18-15-10-6-7-11-16(15)28(2)23(30)20(19(13)18)25-22(29)21-24-17(26-27-21)12-14-8-4-3-5-9-14/h3-11,13,18-20H,12H2,1-2H3,(H,25,29)(H,24,26,27)/t13?,18?,19?,20-/m0/s1.
What are the key properties of 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide?
5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide has a molecular weight of 401.47 g/mol, XLogP of 2.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzyl-N-[(2S)-1,4-dimethyl-3-oxo-1,1a,2,8b-tetrahydrocyclopropa[d][1]benzazepin-2-yl]-1H-1,2,4-triazole-3-carboxamide is sourced from PubChem (CID 134201587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).