N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

C20H23N5O4 — CID 51587438

IUPACN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2ncc(C(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)c(=O)n2[nH]1
InChIInChI=1S/C20H23N5O4/c1-11(2)17(13-5-6-15-16(9-13)29-8-4-7-28-15)23-18(26)14-10-21-20-22-12(3)24-25(20)19(14)27/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,23,26)(H,21,22,24)/t17-/m1/s1
InChIKeyOTZVNPVMICVWNB-QGZVFWFLSA-N
MW397.44 g/mol
LogP2.01
Rot. Bonds4

About N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide

N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (PubChem CID 51587438) has the molecular formula C20H23N5O4 and a molecular weight of 397.44 g/mol. Its IUPAC name is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.

Molecular Properties

Compound NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
PubChem CID51587438
Molecular FormulaC20H23N5O4
Molecular Weight397.44 g/mol
Exact Mass397.18
IUPAC NameN-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
SMILESCc1nc2ncc(C(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)c(=O)n2[nH]1
InChIInChI=1S/C20H23N5O4/c1-11(2)17(13-5-6-15-16(9-13)29-8-4-7-28-15)23-18(26)14-10-21-20-22-12(3)24-25(20)19(14)27/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,23,26)(H,21,22,24)/t17-/m1/s1
InChIKeyOTZVNPVMICVWNB-QGZVFWFLSA-N
XLogP2.01
TPSA110.61 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.44
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide with MolForge

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Launch Full Analysis

Related Compounds

N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide
CID 46971054
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 51931428
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-5-methyl-1-propylpyrazole-4-carboxamide
CID 51595031
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-oxochromene-3-carboxamide
CID 39966975
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2,4-difluorobenzamide
CID 7671670
2,5-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563714
6-chloro-N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]pyridine-3-carboxamide
CID 9114738
2,3-dichloro-N-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]benzamide
CID 16563713
N-[(1S)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-5-methylpyrazine-2-carboxamide
CID 27676248
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-3-methyl-2-nitrobenzamide
CID 8895054
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylpropyl]-6-methylpyridine-3-carboxamide
CID 18149183
N-[(1S)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-1-benzofuran-2-carboxamide
CID 40642259

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The IUPAC name of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide (CID 51587438) is N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide.
What is the SMILES notation for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The canonical SMILES for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is Cc1nc2ncc(C(=O)N[C@@H](c3ccc4c(c3)OCCCO4)C(C)C)c(=O)n2[nH]1.
What is the InChIKey of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
The InChIKey is OTZVNPVMICVWNB-QGZVFWFLSA-N. The full InChI is InChI=1S/C20H23N5O4/c1-11(2)17(13-5-6-15-16(9-13)29-8-4-7-28-15)23-18(26)14-10-21-20-22-12(3)24-25(20)19(14)27/h5-6,9-11,17H,4,7-8H2,1-3H3,(H,23,26)(H,21,22,24)/t17-/m1/s1.
What are the key properties of N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide?
N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide has a molecular weight of 397.44 g/mol, XLogP of 2.01, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-methylpropyl]-2-methyl-7-oxo-1H-[1,2,4]triazolo[1,5-a]pyrimidine-6-carboxamide is sourced from PubChem (CID 51587438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).