N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide

C18H22N4O3 — CID 155502753

IUPACN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CN2C[C@@H](NC(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C[C@H]2CO1
InChIInChI=1S/C18H22N4O3/c1-12-9-21-10-13(7-15(21)11-25-12)19-18(24)16-8-17(23)22(20-16)14-5-3-2-4-6-14/h2-6,8,12-13,15,20H,7,9-11H2,1H3,(H,19,24)/t12-,13-,15-/m0/s1
InChIKeyUYPTUOYGFNADSO-YDHLFZDLSA-N
MW342.40 g/mol
LogP0.76
Rot. Bonds3

About N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide

N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide (PubChem CID 155502753) has the molecular formula C18H22N4O3 and a molecular weight of 342.40 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
PubChem CID155502753
Molecular FormulaC18H22N4O3
Molecular Weight342.40 g/mol
Exact Mass342.17
IUPAC NameN-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
SMILESC[C@H]1CN2C[C@@H](NC(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C[C@H]2CO1
InChIInChI=1S/C18H22N4O3/c1-12-9-21-10-13(7-15(21)11-25-12)19-18(24)16-8-17(23)22(20-16)14-5-3-2-4-6-14/h2-6,8,12-13,15,20H,7,9-11H2,1H3,(H,19,24)/t12-,13-,15-/m0/s1
InChIKeyUYPTUOYGFNADSO-YDHLFZDLSA-N
XLogP0.76
TPSA79.36 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 50.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide with MolForge

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Related Compounds

N-[(3S,7S,8aS)-3-propan-2-yl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 155505828
N-[(1R,3R)-3-aminocyclopentyl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 56740333
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(1,2,4-triazol-4-yl)benzamide
CID 155919644
N-[(3R,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(phenoxymethyl)benzamide
CID 154820224
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2,5-dimethylfuran-3-carboxamide
CID 155502422
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-chloro-2-methylbenzamide
CID 155505209
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-cyanobenzamide
CID 155505913
N-[(3S,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-4-(1,2,4-triazol-4-yl)benzamide
CID 155508732
N-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]quinoline-4-carboxamide
CID 155498681
1-[(3R,7R,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-(4-phenoxyphenyl)urea
CID 154819930
N-ethyl-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide
CID 54252922
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(3-methylphenyl)acetamide
CID 155497103

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The IUPAC name of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide (CID 155502753) is N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide is C[C@H]1CN2C[C@@H](NC(=O)c3cc(=O)n(-c4ccccc4)[nH]3)C[C@H]2CO1.
What is the InChIKey of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
The InChIKey is UYPTUOYGFNADSO-YDHLFZDLSA-N. The full InChI is InChI=1S/C18H22N4O3/c1-12-9-21-10-13(7-15(21)11-25-12)19-18(24)16-8-17(23)22(20-16)14-5-3-2-4-6-14/h2-6,8,12-13,15,20H,7,9-11H2,1H3,(H,19,24)/t12-,13-,15-/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide?
N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide has a molecular weight of 342.40 g/mol, XLogP of 0.76, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-methyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-oxo-2-phenyl-1H-pyrazole-5-carboxamide is sourced from PubChem (CID 155502753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).