6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one

C20H18N4O6 — CID 127252846

IUPAC6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)cc2N1
InChIInChI=1S/C20H18N4O6/c25-18-10-30-17-4-1-12(6-14(17)21-18)19(26)22-7-11-5-13(9-22)15-2-3-16(24(28)29)20(27)23(15)8-11/h1-4,6,11,13H,5,7-10H2,(H,21,25)/t11-,13-/m0/s1
InChIKeyCEVJHTXXORXNQT-AAEUAGOBSA-N
MW410.39 g/mol
LogP1.35
Rot. Bonds2

About 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one

6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one (PubChem CID 127252846) has the molecular formula C20H18N4O6 and a molecular weight of 410.39 g/mol. Its IUPAC name is 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one
PubChem CID127252846
Molecular FormulaC20H18N4O6
Molecular Weight410.39 g/mol
Exact Mass410.12
IUPAC Name6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one
SMILESO=C1COc2ccc(C(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)cc2N1
InChIInChI=1S/C20H18N4O6/c25-18-10-30-17-4-1-12(6-14(17)21-18)19(26)22-7-11-5-13(9-22)15-2-3-16(24(28)29)20(27)23(15)8-11/h1-4,6,11,13H,5,7-10H2,(H,21,25)/t11-,13-/m0/s1
InChIKeyCEVJHTXXORXNQT-AAEUAGOBSA-N
XLogP1.35
TPSA123.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.39
LogP ≤ 51.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one with MolForge

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Related Compounds

(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
11-[2-(2,3-dihydro-1-benzofuran-5-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152991
6-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]tridecane-11-carbonyl)-4H-1,4-benzoxazin-3-one
CID 163075041
(1R,9S)-11-(1-methyl-2-oxoquinoline-4-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 155486570
11-(1-methylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152702
(9S)-11-[3-(3,4-dimethoxyphenyl)-1H-pyrazole-5-carbonyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 122169399
6-(4-oxopiperidine-1-carbonyl)-4H-1,4-benzoxazin-3-one
CID 96669404
(1S,9R)-5-nitro-11-(6-pyrrol-1-ylhexanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127253392
(1S,9S)-11-[3-(3,5-dimethyl-1,2-oxazol-4-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 135639917
(1R,9S)-11-[3-(3,4-dimethoxyphenyl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127254034
4-nitro-2-[2-oxo-2-(3-oxo-4H-1,4-benzoxazin-6-yl)ethyl]isoindole-1,3-dione
CID 27264089
(1R,9S)-11-(5-methoxy-1-propan-2-ylindole-3-carbonyl)-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 125429521

Frequently Asked Questions

What is the IUPAC name of 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one (CID 127252846) is 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one is O=C1COc2ccc(C(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)cc2N1.
What is the InChIKey of 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one?
The InChIKey is CEVJHTXXORXNQT-AAEUAGOBSA-N. The full InChI is InChI=1S/C20H18N4O6/c25-18-10-30-17-4-1-12(6-14(17)21-18)19(26)22-7-11-5-13(9-22)15-2-3-16(24(28)29)20(27)23(15)8-11/h1-4,6,11,13H,5,7-10H2,(H,21,25)/t11-,13-/m0/s1.
What are the key properties of 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one?
6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one has a molecular weight of 410.39 g/mol, XLogP of 1.35, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1S,9S)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 127252846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).