(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

C16H21N7O2 — CID 154820834

IUPAC(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCc1nc(-c2cnccn2)n[nH]1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C16H21N7O2/c24-16(10-1-2-13-11(7-10)19-5-6-25-13)20-9-14-21-15(23-22-14)12-8-17-3-4-18-12/h3-4,8,10-11,13,19H,1-2,5-7,9H2,(H,20,24)(H,21,22,23)/t10-,11+,13+/m0/s1
InChIKeyQWTUVRBONJANOL-DMDPSCGWSA-N
MW343.39 g/mol
LogP0.04
Rot. Bonds4

About (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide

(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (PubChem CID 154820834) has the molecular formula C16H21N7O2 and a molecular weight of 343.39 g/mol. Its IUPAC name is (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.

Molecular Properties

Compound Name(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
PubChem CID154820834
Molecular FormulaC16H21N7O2
Molecular Weight343.39 g/mol
Exact Mass343.18
IUPAC Name(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
SMILESO=C(NCc1nc(-c2cnccn2)n[nH]1)[C@H]1CC[C@H]2OCCN[C@@H]2C1
InChIInChI=1S/C16H21N7O2/c24-16(10-1-2-13-11(7-10)19-5-6-25-13)20-9-14-21-15(23-22-14)12-8-17-3-4-18-12/h3-4,8,10-11,13,19H,1-2,5-7,9H2,(H,20,24)(H,21,22,23)/t10-,11+,13+/m0/s1
InChIKeyQWTUVRBONJANOL-DMDPSCGWSA-N
XLogP0.04
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 50.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide with MolForge

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Related Compounds

(4aR,6S,8aR)-N-[(2-pyrazin-2-yl-1,3-thiazol-4-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 155940378
(3R,6S)-6-amino-1-(oxan-4-yl)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]azepane-3-carboxamide;dihydrochloride
CID 166599114
(1S,3S,4S)-4-amino-3-propoxy-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 154818588
2-[[(2S)-oxan-2-yl]methoxy]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 99972011
2-(oxan-2-ylmethoxy)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]acetamide
CID 86284175
(4aR,6S,8aR)-N-[(2,4-dimethyl-1,3-thiazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;dihydrochloride
CID 155939948
(4aR,6S,8aR)-N-(4,5,6,7-tetrahydro-1,3-benzothiazol-2-ylmethyl)-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide
CID 155491575
trans-(1S,3S)-3-hydroxy-N-[(3-pyridin-4-yl-1H-1,2,4-triazol-5-yl)methyl]cyclohexane-1-carboxamide
CID 91776859
(4R)-2-oxo-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 126436950
1-[2-[(2S)-piperidin-2-yl]ethyl]-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]triazole-4-carboxamide
CID 96582124
(4aR,6S,8aR)-N-[2-(4-chloropyrazol-1-yl)ethyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide;hydrochloride
CID 163334385
7-fluoro-2-oxo-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4-dihydro-1H-quinoline-4-carboxamide
CID 119064166

Frequently Asked Questions

What is the IUPAC name of (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The IUPAC name of (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide (CID 154820834) is (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide.
What is the SMILES notation for (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The canonical SMILES for (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is O=C(NCc1nc(-c2cnccn2)n[nH]1)[C@H]1CC[C@H]2OCCN[C@@H]2C1.
What is the InChIKey of (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
The InChIKey is QWTUVRBONJANOL-DMDPSCGWSA-N. The full InChI is InChI=1S/C16H21N7O2/c24-16(10-1-2-13-11(7-10)19-5-6-25-13)20-9-14-21-15(23-22-14)12-8-17-3-4-18-12/h3-4,8,10-11,13,19H,1-2,5-7,9H2,(H,20,24)(H,21,22,23)/t10-,11+,13+/m0/s1.
What are the key properties of (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide?
(4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide has a molecular weight of 343.39 g/mol, XLogP of 0.04, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,6S,8aR)-N-[(3-pyrazin-2-yl-1H-1,2,4-triazol-5-yl)methyl]-3,4,4a,5,6,7,8,8a-octahydro-2H-benzo[b][1,4]oxazine-6-carboxamide is sourced from PubChem (CID 154820834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).