N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide

C23H22N4O2 — CID 169224298

IUPACN-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide
SMILESCC1[C@H]2[C@@H](NC(=O)c3cc(Cc4ccccc4)[nH]n3)C(=O)Nc3ccccc3[C@@H]12
InChIInChI=1S/C23H22N4O2/c1-13-19-16-9-5-6-10-17(16)24-23(29)21(20(13)19)25-22(28)18-12-15(26-27-18)11-14-7-3-2-4-8-14/h2-10,12-13,19-21H,11H2,1H3,(H,24,29)(H,25,28)(H,26,27)/t13?,19-,20-,21-/m1/s1
InChIKeyMYPIHFUYGHWGEI-RNTDNSIUSA-N
MW386.46 g/mol
LogP3.10
Rot. Bonds4

About N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide

N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide (PubChem CID 169224298) has the molecular formula C23H22N4O2 and a molecular weight of 386.46 g/mol. Its IUPAC name is N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide
PubChem CID169224298
Molecular FormulaC23H22N4O2
Molecular Weight386.46 g/mol
Exact Mass386.17
IUPAC NameN-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide
SMILESCC1[C@H]2[C@@H](NC(=O)c3cc(Cc4ccccc4)[nH]n3)C(=O)Nc3ccccc3[C@@H]12
InChIInChI=1S/C23H22N4O2/c1-13-19-16-9-5-6-10-17(16)24-23(29)21(20(13)19)25-22(28)18-12-15(26-27-18)11-14-7-3-2-4-8-14/h2-10,12-13,19-21H,11H2,1H3,(H,24,29)(H,25,28)(H,26,27)/t13?,19-,20-,21-/m1/s1
InChIKeyMYPIHFUYGHWGEI-RNTDNSIUSA-N
XLogP3.10
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.46
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide with MolForge

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Related Compounds

5-benzyl-N-[(3R)-7-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444628
5-[(4-fluorophenyl)methyl]-N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557045
5-[(3-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557265
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
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
N-(4-methyl-2-oxo-1,3-dihydroindol-3-yl)-5-(phenoxymethyl)-1H-pyrazole-3-carboxamide
CID 56744075
N-(8-bromo-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl)-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 118557394
5-[(2-fluorophenyl)methyl]-N-[(3S)-2-oxo-1,3,4,5-tetrahydro-1-benzazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557508
N-[(3S)-7-fluoro-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-[(4-methylphenyl)methyl]-1H-pyrazole-3-carboxamide
CID 139444604
5-[(4-fluorophenyl)methyl]-N-(4-hydroxycyclohexyl)-1H-pyrazole-3-carboxamide
CID 169082724
5-[(4-methoxyphenyl)methyl]-N-phenyl-1H-pyrazole-3-carboxamide
CID 154693152
5-benzyl-N-[(3R)-7-chloro-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 139444662

Frequently Asked Questions

What is the IUPAC name of N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide (CID 169224298) is N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide is CC1[C@H]2[C@@H](NC(=O)c3cc(Cc4ccccc4)[nH]n3)C(=O)Nc3ccccc3[C@@H]12.
What is the InChIKey of N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide?
The InChIKey is MYPIHFUYGHWGEI-RNTDNSIUSA-N. The full InChI is InChI=1S/C23H22N4O2/c1-13-19-16-9-5-6-10-17(16)24-23(29)21(20(13)19)25-22(28)18-12-15(26-27-18)11-14-7-3-2-4-8-14/h2-10,12-13,19-21H,11H2,1H3,(H,24,29)(H,25,28)(H,26,27)/t13?,19-,20-,21-/m1/s1.
What are the key properties of N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide?
N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide has a molecular weight of 386.46 g/mol, XLogP of 3.10, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1aR,2R,8bS)-1-methyl-3-oxo-1a,2,4,8b-tetrahydro-1H-cyclopropa[d][1]benzazepin-2-yl]-5-benzyl-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 169224298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).