N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide

C23H19F3N6O3 — CID 127033640

IUPACN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3cccc(C4(C(F)(F)F)N=N4)c3)[nH]n2)COc2ccccc21
InChIInChI=1S/C23H19F3N6O3/c1-32-18-7-2-3-8-19(18)35-12-17(21(32)34)27-20(33)16-11-15(28-29-16)10-13-5-4-6-14(9-13)22(30-31-22)23(24,25)26/h2-9,11,17H,10,12H2,1H3,(H,27,33)(H,28,29)/t17-/m0/s1
InChIKeyZMNTWFPENWVBQI-KRWDZBQOSA-N
MW484.44 g/mol
LogP3.34
Rot. Bonds5

About N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide

N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide (PubChem CID 127033640) has the molecular formula C23H19F3N6O3 and a molecular weight of 484.44 g/mol. Its IUPAC name is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide
PubChem CID127033640
Molecular FormulaC23H19F3N6O3
Molecular Weight484.44 g/mol
Exact Mass484.15
IUPAC NameN-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2cc(Cc3cccc(C4(C(F)(F)F)N=N4)c3)[nH]n2)COc2ccccc21
InChIInChI=1S/C23H19F3N6O3/c1-32-18-7-2-3-8-19(18)35-12-17(21(32)34)27-20(33)16-11-15(28-29-16)10-13-5-4-6-14(9-13)22(30-31-22)23(24,25)26/h2-9,11,17H,10,12H2,1H3,(H,27,33)(H,28,29)/t17-/m0/s1
InChIKeyZMNTWFPENWVBQI-KRWDZBQOSA-N
XLogP3.34
TPSA112.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500484.44
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5R)-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3,4,5-tetrahydro-1,5-benzoxazepin-3-yl]-4,5,6,7-tetrahydro-2H-indazole-3-carboxamide
CID 124178682
5-benzyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1H-pyrazole-3-carboxamide
CID 118557110
5-benzyl-1-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 137635629
N-[(3S)-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl]-5-pentyl-1H-pyrazole-3-carboxamide
CID 118557254
US10988459, Example 14
CID 124178604
US10988459, Example 18
CID 124178618
US10988459, Example 20
CID 124178628
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-phenyl-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 124178648
US10988459, Example 55
CID 124178681
US10988459, Example 61
CID 124178694
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-(trifluoromethyl)-1H-indazole-3-carboxamide
CID 124178745
CID 124184381
CID 124184381

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The IUPAC name of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide (CID 127033640) is N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide.
What is the SMILES notation for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The canonical SMILES for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide is CN1C(=O)[C@@H](NC(=O)c2cc(Cc3cccc(C4(C(F)(F)F)N=N4)c3)[nH]n2)COc2ccccc21.
What is the InChIKey of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
The InChIKey is ZMNTWFPENWVBQI-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H19F3N6O3/c1-32-18-7-2-3-8-19(18)35-12-17(21(32)34)27-20(33)16-11-15(28-29-16)10-13-5-4-6-14(9-13)22(30-31-22)23(24,25)26/h2-9,11,17H,10,12H2,1H3,(H,27,33)(H,28,29)/t17-/m0/s1.
What are the key properties of N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide?
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide has a molecular weight of 484.44 g/mol, XLogP of 3.34, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5-[[3-[3-(trifluoromethyl)diazirin-3-yl]phenyl]methyl]-1H-pyrazole-3-carboxamide is sourced from PubChem (CID 127033640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).