N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide

C22H23N5O2 — CID 155503009

IUPACN-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ccccc1-n1cncn1
InChIInChI=1S/C22H23N5O2/c28-22(19-8-4-5-9-20(19)27-15-23-14-24-27)25-17-10-18-13-29-21(12-26(18)11-17)16-6-2-1-3-7-16/h1-9,14-15,17-18,21H,10-13H2,(H,25,28)/t17-,18-,21+/m0/s1
InChIKeyGLFDQFFFWFXHTJ-BBTUJRGHSA-N
MW389.46 g/mol
LogP2.21
Rot. Bonds4

About N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide

N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide (PubChem CID 155503009) has the molecular formula C22H23N5O2 and a molecular weight of 389.46 g/mol. Its IUPAC name is N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide
PubChem CID155503009
Molecular FormulaC22H23N5O2
Molecular Weight389.46 g/mol
Exact Mass389.19
IUPAC NameN-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide
SMILESO=C(N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ccccc1-n1cncn1
InChIInChI=1S/C22H23N5O2/c28-22(19-8-4-5-9-20(19)27-15-23-14-24-27)25-17-10-18-13-29-21(12-26(18)11-17)16-6-2-1-3-7-16/h1-9,14-15,17-18,21H,10-13H2,(H,25,28)/t17-,18-,21+/m0/s1
InChIKeyGLFDQFFFWFXHTJ-BBTUJRGHSA-N
XLogP2.21
TPSA72.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.46
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide with MolForge

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Related Compounds

N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]pyridine-4-carboxamide
CID 154820381
N-(3-pyrrolidin-1-ylcyclobutyl)-2-(1,2,4-triazol-1-yl)benzamide
CID 167921131
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-methyl-1H-pyrrole-3-carboxamide
CID 154821183
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-fluoro-4-hydroxybenzamide
CID 155503999
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-methylpyrazolo[1,5-a]pyrimidine-6-carboxamide
CID 155495814
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-5-cyclopropyl-1-methylpyrazole-3-carboxamide
CID 154819814
N-[2-[[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]amino]-2-oxoethyl]benzamide
CID 154822716
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3,5-difluoropyridine-2-carboxamide
CID 155493306
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-7-methyl-[1,2,4]triazolo[4,3-a]pyrimidine-3-carboxamide
CID 155494001
N-[3-[4-ethyl-5-(hydroxymethyl)-1,2,4-triazol-3-yl]cyclobutyl]-2-(1,2,4-triazol-1-yl)benzamide
CID 91770458
(2S)-N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-hydroxy-3-phenylpropanamide
CID 155501997
N-[(3S,7R,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-3-methyloxetane-3-carboxamide
CID 155502996

Frequently Asked Questions

What is the IUPAC name of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide?
The IUPAC name of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide (CID 155503009) is N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide.
What is the SMILES notation for N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide?
The canonical SMILES for N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide is O=C(N[C@H]1C[C@H]2CO[C@@H](c3ccccc3)CN2C1)c1ccccc1-n1cncn1.
What is the InChIKey of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide?
The InChIKey is GLFDQFFFWFXHTJ-BBTUJRGHSA-N. The full InChI is InChI=1S/C22H23N5O2/c28-22(19-8-4-5-9-20(19)27-15-23-14-24-27)25-17-10-18-13-29-21(12-26(18)11-17)16-6-2-1-3-7-16/h1-9,14-15,17-18,21H,10-13H2,(H,25,28)/t17-,18-,21+/m0/s1.
What are the key properties of N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide?
N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide has a molecular weight of 389.46 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,7S,8aS)-3-phenyl-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[2,1-c][1,4]oxazin-7-yl]-2-(1,2,4-triazol-1-yl)benzamide is sourced from PubChem (CID 155503009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).