(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

C20H22F3N5O2 — CID 145225079

IUPAC(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILES[H]/N=C1/[C@@H](NC(=O)c2c3c(nn2C)CC[C@@H](C(F)(F)F)C3)COc2ccccc2N1C
InChIInChI=1S/C20H22F3N5O2/c1-27-15-5-3-4-6-16(15)30-10-14(18(27)24)25-19(29)17-12-9-11(20(21,22)23)7-8-13(12)26-28(17)2/h3-6,11,14,24H,7-10H2,1-2H3,(H,25,29)/b24-18-/t11-,14+/m1/s1
InChIKeyZFRDDHPSNDXBLI-SRMDNKFJSA-N
MW421.42 g/mol
LogP2.69
Rot. Bonds2

About (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide

(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (PubChem CID 145225079) has the molecular formula C20H22F3N5O2 and a molecular weight of 421.42 g/mol. Its IUPAC name is (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.

Molecular Properties

Compound Name(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
PubChem CID145225079
Molecular FormulaC20H22F3N5O2
Molecular Weight421.42 g/mol
Exact Mass421.17
IUPAC Name(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide
SMILES[H]/N=C1/[C@@H](NC(=O)c2c3c(nn2C)CC[C@@H](C(F)(F)F)C3)COc2ccccc2N1C
InChIInChI=1S/C20H22F3N5O2/c1-27-15-5-3-4-6-16(15)30-10-14(18(27)24)25-19(29)17-12-9-11(20(21,22)23)7-8-13(12)26-28(17)2/h3-6,11,14,24H,7-10H2,1-2H3,(H,25,29)/b24-18-/t11-,14+/m1/s1
InChIKeyZFRDDHPSNDXBLI-SRMDNKFJSA-N
XLogP2.69
TPSA83.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.42
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

Analyze (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide with MolForge

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Related Compounds

N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-(trifluoromethyl)triazolo[1,5-a]pyridine-3-carboxamide
CID 140764657
2-chloro-N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]acetamide
CID 146094463
N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-6-(trifluoromethyl)imidazo[1,5-a]pyridine-3-carboxamide
CID 140764830
5-methyl-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1-(1-phenylethyl)pyrazole-3-carboxamide
CID 118557391
(5S)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-5-propan-2-yl-5,6,7,8-tetrahydro-[1,2,4]triazolo[1,5-a]pyridine-2-carboxamide
CID 156678091
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-(1-phenylcyclopropyl)-1,3-oxazole-4-carboxamide
CID 130299197
(5S)-N-[(6S)-4-methyl-5-oxo-6,7-dihydro-1H-pyrazolo[5,4-b][1,4]oxazepin-6-yl]-5-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-indazole-3-carboxamide
CID 163624485
N-[(3R)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-1-[(4-methylphenyl)methyl]imidazole-4-carboxamide
CID 139444655
(5R)-1,5-dimethyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-5,6,7,7a-tetrahydro-4H-2,1-benzoxazole-3-carboxamide
CID 155480072
1-[(3,5-dimethylpyrazol-1-yl)methyl]-5-methyl-N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]pyrazole-3-carboxamide
CID 118557523
N-[(3S)-5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl]-3-(2-methylpropyl)-2H-pyrrole-5-carboxamide
CID 158982673
5-(2,3-dihydro-1H-inden-1-yl)-N-(5-methyl-4-oxo-2,3-dihydro-1,5-benzoxazepin-3-yl)-1H-1,2,4-triazole-3-carboxamide
CID 174232330

Frequently Asked Questions

What is the IUPAC name of (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The IUPAC name of (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide (CID 145225079) is (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide.
What is the SMILES notation for (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The canonical SMILES for (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is [H]/N=C1/[C@@H](NC(=O)c2c3c(nn2C)CC[C@@H](C(F)(F)F)C3)COc2ccccc2N1C.
What is the InChIKey of (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
The InChIKey is ZFRDDHPSNDXBLI-SRMDNKFJSA-N. The full InChI is InChI=1S/C20H22F3N5O2/c1-27-15-5-3-4-6-16(15)30-10-14(18(27)24)25-19(29)17-12-9-11(20(21,22)23)7-8-13(12)26-28(17)2/h3-6,11,14,24H,7-10H2,1-2H3,(H,25,29)/b24-18-/t11-,14+/m1/s1.
What are the key properties of (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide?
(5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide has a molecular weight of 421.42 g/mol, XLogP of 2.69, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-N-[(3R)-4-imino-5-methyl-2,3-dihydro-1,5-benzoxazepin-3-yl]-2-methyl-5-(trifluoromethyl)-4,5,6,7-tetrahydroindazole-3-carboxamide is sourced from PubChem (CID 145225079), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).