(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

C15H15N7O5 — CID 44817949

IUPAC(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cn1
InChIInChI=1S/C15H15N7O5/c1-25-14-3-2-11(4-16-14)21-5-10(18-19-21)8-26-12-6-20-7-13(22(23)24)17-15(20)27-9-12/h2-5,7,12H,6,8-9H2,1H3/t12-/m0/s1
InChIKeyWHCKCUNSMLTHIL-LBPRGKRZSA-N
MW373.33 g/mol
LogP0.75
Rot. Bonds6

About (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine

(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (PubChem CID 44817949) has the molecular formula C15H15N7O5 and a molecular weight of 373.33 g/mol. Its IUPAC name is (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.

Molecular Properties

Compound Name(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
PubChem CID44817949
Molecular FormulaC15H15N7O5
Molecular Weight373.33 g/mol
Exact Mass373.11
IUPAC Name(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine
SMILESCOc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cn1
InChIInChI=1S/C15H15N7O5/c1-25-14-3-2-11(4-16-14)21-5-10(18-19-21)8-26-12-6-20-7-13(22(23)24)17-15(20)27-9-12/h2-5,7,12H,6,8-9H2,1H3/t12-/m0/s1
InChIKeyWHCKCUNSMLTHIL-LBPRGKRZSA-N
XLogP0.75
TPSA132.25 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500373.33
LogP ≤ 50.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The IUPAC name of (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine (CID 44817949) is (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine.
What is the SMILES notation for (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The canonical SMILES for (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is COc1ccc(-n2cc(CO[C@@H]3COc4nc([N+](=O)[O-])cn4C3)nn2)cn1.
What is the InChIKey of (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
The InChIKey is WHCKCUNSMLTHIL-LBPRGKRZSA-N. The full InChI is InChI=1S/C15H15N7O5/c1-25-14-3-2-11(4-16-14)21-5-10(18-19-21)8-26-12-6-20-7-13(22(23)24)17-15(20)27-9-12/h2-5,7,12H,6,8-9H2,1H3/t12-/m0/s1.
What are the key properties of (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine?
(6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine has a molecular weight of 373.33 g/mol, XLogP of 0.75, 6 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-[[1-(6-methoxy-3-pyridinyl)triazol-4-yl]methoxy]-2-nitro-6,7-dihydro-5H-imidazo[2,1-b][1,3]oxazine is sourced from PubChem (CID 44817949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).