(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine

C16H20N4O2 — CID 154707853

IUPAC(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
SMILESCOc1ccc([C@@H]2C(CN=[N+]=[N-])=NO[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H20N4O2/c1-21-12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)22-19-14(16)10-18-20-17/h6-9,13,15-16H,2-5,10H2,1H3/t13-,15+,16+/m1/s1
InChIKeyMFBQJHOYABGADI-KBMXLJTQSA-N
MW300.36 g/mol
LogP4.03
Rot. Bonds4

About (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine

(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine (PubChem CID 154707853) has the molecular formula C16H20N4O2 and a molecular weight of 300.36 g/mol. Its IUPAC name is (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine.

Molecular Properties

Compound Name(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
PubChem CID154707853
Molecular FormulaC16H20N4O2
Molecular Weight300.36 g/mol
Exact Mass300.16
IUPAC Name(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
SMILESCOc1ccc([C@@H]2C(CN=[N+]=[N-])=NO[C@H]3CCCC[C@H]32)cc1
InChIInChI=1S/C16H20N4O2/c1-21-12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)22-19-14(16)10-18-20-17/h6-9,13,15-16H,2-5,10H2,1H3/t13-,15+,16+/m1/s1
InChIKeyMFBQJHOYABGADI-KBMXLJTQSA-N
XLogP4.03
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

2-[(4S,4aR,8aR)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazin-3-yl]acetonitrile
CID 12990190
(4S,4aR,8aR)-3-[[4-(4-methoxyphenyl)piperazin-1-yl]methyl]-4-phenyl-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine
CID 122182706
(4R,4aS,9aS)-4-(4-methoxyphenyl)-3-methyl-2-oxido-4,4a,5,6,7,8,9,9a-octahydrocyclohepta[e]oxazin-2-ium
CID 10379420
(2R,3aR,7aR)-2-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1-benzofuran
CID 10944319
1-[(Z)-3-azido-1-cyclopentylprop-1-en-2-yl]-4-methoxybenzene
CID 10539088
1-methoxy-4-[2-(4-methoxyphenyl)cyclohexyl]benzene
CID 101244821
2-(azidomethyl)-4-methoxyphenol
CID 16655853
9-(4-methoxyphenyl)-2,3,4,4a,5,6,7,8,8a,9,9a,10a-dodecahydro-1H-thioxanthene
CID 15123211
bromomethane;1-cyclopentyl-4-methoxybenzene
CID 160663013
1-methoxy-4-[(1S,2R)-2-methoxycyclohexyl]benzene
CID 138979383
2-methoxy-6-(4-methoxyphenyl)oxane
CID 68556423
3-(4-methoxyphenyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazole
CID 53407712

Frequently Asked Questions

What is the IUPAC name of (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The IUPAC name of (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine (CID 154707853) is (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine.
What is the SMILES notation for (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The canonical SMILES for (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine is COc1ccc([C@@H]2C(CN=[N+]=[N-])=NO[C@H]3CCCC[C@H]32)cc1.
What is the InChIKey of (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
The InChIKey is MFBQJHOYABGADI-KBMXLJTQSA-N. The full InChI is InChI=1S/C16H20N4O2/c1-21-12-8-6-11(7-9-12)16-13-4-2-3-5-15(13)22-19-14(16)10-18-20-17/h6-9,13,15-16H,2-5,10H2,1H3/t13-,15+,16+/m1/s1.
What are the key properties of (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine?
(4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine has a molecular weight of 300.36 g/mol, XLogP of 4.03, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,4aS,8aS)-3-(azidomethyl)-4-(4-methoxyphenyl)-4a,5,6,7,8,8a-hexahydro-4H-1,2-benzoxazine is sourced from PubChem (CID 154707853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).