N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

C21H22N4O4 — CID 39496942

IUPACN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@H](NC(=O)C1=NCC(=O)N(c2ccccc2)N1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N4O4/c1-14(15-8-9-17-18(12-15)29-11-5-10-28-17)23-21(27)20-22-13-19(26)25(24-20)16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,24)(H,23,27)/t14-/m0/s1
InChIKeyYNEUUUSNADISIA-AWEZNQCLSA-N
MW394.43 g/mol
LogP1.98
Rot. Bonds4

About N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide

N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (PubChem CID 39496942) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.

Molecular Properties

Compound NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
PubChem CID39496942
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC NameN-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide
SMILESC[C@H](NC(=O)C1=NCC(=O)N(c2ccccc2)N1)c1ccc2c(c1)OCCCO2
InChIInChI=1S/C21H22N4O4/c1-14(15-8-9-17-18(12-15)29-11-5-10-28-17)23-21(27)20-22-13-19(26)25(24-20)16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,24)(H,23,27)/t14-/m0/s1
InChIKeyYNEUUUSNADISIA-AWEZNQCLSA-N
XLogP1.98
TPSA92.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide with MolForge

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Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-fluorobenzamide
CID 4653721
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-4-oxo-3-propan-2-ylphthalazine-1-carboxamide
CID 55579509
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-1-phenyltriazole-4-carboxamide
CID 43067824
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2,3-dioxo-1,4-dihydroquinoxaline-6-carboxamide
CID 39496154
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3-phenyl-2-sulfanylidene-1H-imidazole-4-carboxamide
CID 18114880
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-3,5-dimethyl-1-phenylpyrazole-4-carboxamide
CID 39911913
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-2-(2-phenyltriazol-4-yl)acetamide
CID 97020950
1-benzyl-N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-6-oxo-4,5-dihydropyridazine-3-carboxamide
CID 55738993
N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-(2-oxopyrrolidin-1-yl)benzamide
CID 51582804
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 55580755
N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-methyl-4-oxo-1-[3-(trifluoromethyl)phenyl]pyridazine-3-carboxamide
CID 55580859
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]pyridine-2-carboxamide
CID 18158025

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The IUPAC name of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide (CID 39496942) is N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide.
What is the SMILES notation for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The canonical SMILES for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is C[C@H](NC(=O)C1=NCC(=O)N(c2ccccc2)N1)c1ccc2c(c1)OCCCO2.
What is the InChIKey of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
The InChIKey is YNEUUUSNADISIA-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H22N4O4/c1-14(15-8-9-17-18(12-15)29-11-5-10-28-17)23-21(27)20-22-13-19(26)25(24-20)16-6-3-2-4-7-16/h2-4,6-9,12,14H,5,10-11,13H2,1H3,(H,22,24)(H,23,27)/t14-/m0/s1.
What are the key properties of N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide?
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide has a molecular weight of 394.43 g/mol, XLogP of 1.98, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)ethyl]-6-oxo-1-phenyl-2,5-dihydro-1,2,4-triazine-3-carboxamide is sourced from PubChem (CID 39496942), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).