(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H23N5O7 — CID 135639880

IUPAC(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2cnn(CC(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c(=O)c2c1OC
InChIInChI=1S/C23H23N5O7/c1-34-18-6-3-14-8-24-27(23(31)20(14)21(18)35-2)12-19(29)25-9-13-7-15(11-25)16-4-5-17(28(32)33)22(30)26(16)10-13/h3-6,8,13,15H,7,9-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyKWHQXIJLGUSDNQ-ZFWWWQNUSA-N
MW481.47 g/mol
LogP1.13
Rot. Bonds5

About (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 135639880) has the molecular formula C23H23N5O7 and a molecular weight of 481.47 g/mol. Its IUPAC name is (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID135639880
Molecular FormulaC23H23N5O7
Molecular Weight481.47 g/mol
Exact Mass481.16
IUPAC Name(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc2cnn(CC(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c(=O)c2c1OC
InChIInChI=1S/C23H23N5O7/c1-34-18-6-3-14-8-24-27(23(31)20(14)21(18)35-2)12-19(29)25-9-13-7-15(11-25)16-4-5-17(28(32)33)22(30)26(16)10-13/h3-6,8,13,15H,7,9-12H2,1-2H3/t13-,15-/m0/s1
InChIKeyKWHQXIJLGUSDNQ-ZFWWWQNUSA-N
XLogP1.13
TPSA138.80 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.47
LogP ≤ 51.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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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Related Compounds

(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
11-[2-(5-methoxyindol-1-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152676
11-[3-(4-methoxyindol-1-yl)propanoyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171152689
(1S,9S)-11-acetyl-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154811299
9,10-dimethoxy-6-[3-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-3-oxopropyl]-6aH-isoindolo[2,3-a]quinazoline-5,11-dione
CID 171152990
(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
(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
(1S,9S)-5-nitro-11-[2-(3,4,8-trimethyl-2-oxochromen-7-yl)oxyacetyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 127252843
(5S)-3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 127253706
3-[2-(3,4-dimethoxyphenyl)ethyl]-5-[2-[(1S,9R)-5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]-2-oxoethyl]imidazolidine-2,4-dione
CID 155486552
3-[(4-methoxyphenyl)methyl]-5-[2-(5-nitro-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)-2-oxoethyl]imidazolidine-2,4-dione
CID 171157268
2-[2-[(4aS,8aR)-4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl]-2-oxoethyl]-7,8-dimethoxyphthalazin-1-one
CID 124646173

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 135639880) is (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc2cnn(CC(=O)N3C[C@@H]4C[C@@H](C3)c3ccc([N+](=O)[O-])c(=O)n3C4)c(=O)c2c1OC.
What is the InChIKey of (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is KWHQXIJLGUSDNQ-ZFWWWQNUSA-N. The full InChI is InChI=1S/C23H23N5O7/c1-34-18-6-3-14-8-24-27(23(31)20(14)21(18)35-2)12-19(29)25-9-13-7-15(11-25)16-4-5-17(28(32)33)22(30)26(16)10-13/h3-6,8,13,15H,7,9-12H2,1-2H3/t13-,15-/m0/s1.
What are the key properties of (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 481.47 g/mol, XLogP of 1.13, 5 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[2-(7,8-dimethoxy-1-oxophthalazin-2-yl)acetyl]-5-nitro-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 135639880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).