N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide

C21H20N6O3 — CID 130299325

IUPACN-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(C3(c4ccccc4)CC3)o2)CCc2nccnc21
InChIInChI=1S/C21H20N6O3/c1-27-16-14(22-11-12-23-16)7-8-15(19(27)29)24-17(28)18-25-26-20(30-18)21(9-10-21)13-5-3-2-4-6-13/h2-6,11-12,15H,7-10H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyDYQLCLAOXJIUQP-HNNXBMFYSA-N
MW404.43 g/mol
LogP1.65
Rot. Bonds4

About N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide

N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide (PubChem CID 130299325) has the molecular formula C21H20N6O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide.

Molecular Properties

Compound NameN-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
PubChem CID130299325
Molecular FormulaC21H20N6O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC NameN-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide
SMILESCN1C(=O)[C@@H](NC(=O)c2nnc(C3(c4ccccc4)CC3)o2)CCc2nccnc21
InChIInChI=1S/C21H20N6O3/c1-27-16-14(22-11-12-23-16)7-8-15(19(27)29)24-17(28)18-25-26-20(30-18)21(9-10-21)13-5-3-2-4-6-13/h2-6,11-12,15H,7-10H2,1H3,(H,24,28)/t15-/m0/s1
InChIKeyDYQLCLAOXJIUQP-HNNXBMFYSA-N
XLogP1.65
TPSA114.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.43
LogP ≤ 51.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
The IUPAC name of N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide (CID 130299325) is N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide.
What is the SMILES notation for N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
The canonical SMILES for N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide is CN1C(=O)[C@@H](NC(=O)c2nnc(C3(c4ccccc4)CC3)o2)CCc2nccnc21.
What is the InChIKey of N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
The InChIKey is DYQLCLAOXJIUQP-HNNXBMFYSA-N. The full InChI is InChI=1S/C21H20N6O3/c1-27-16-14(22-11-12-23-16)7-8-15(19(27)29)24-17(28)18-25-26-20(30-18)21(9-10-21)13-5-3-2-4-6-13/h2-6,11-12,15H,7-10H2,1H3,(H,24,28)/t15-/m0/s1.
What are the key properties of N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide?
N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide has a molecular weight of 404.43 g/mol, XLogP of 1.65, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(7S)-5-methyl-6-oxo-8,9-dihydro-7H-pyrazino[2,3-b]azepin-7-yl]-5-(1-phenylcyclopropyl)-1,3,4-oxadiazole-2-carboxamide is sourced from PubChem (CID 130299325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).