(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H20N3O5- — CID 163134100

IUPAC(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(-c2cccc(N([O-])O)c2)o1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H20N3O5/c26-21-6-2-5-18-16-9-14(12-24(18)21)11-23(13-16)22(27)20-8-7-19(30-20)15-3-1-4-17(10-15)25(28)29/h1-8,10,14,16,28H,9,11-13H2/q-1/t14-,16+/m1/s1
InChIKeyJQAVOGMYYNBRFB-ZBFHGGJFSA-N
MW406.42 g/mol
LogP3.06
Rot. Bonds3

About (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163134100) has the molecular formula C22H20N3O5- and a molecular weight of 406.42 g/mol. Its IUPAC name is (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163134100
Molecular FormulaC22H20N3O5-
Molecular Weight406.42 g/mol
Exact Mass406.14
IUPAC Name(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(-c2cccc(N([O-])O)c2)o1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H20N3O5/c26-21-6-2-5-18-16-9-14(12-24(18)21)11-23(13-16)22(27)20-8-7-19(30-20)15-3-1-4-17(10-15)25(28)29/h1-8,10,14,16,28H,9,11-13H2/q-1/t14-,16+/m1/s1
InChIKeyJQAVOGMYYNBRFB-ZBFHGGJFSA-N
XLogP3.06
TPSA101.98 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.42
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

11-[5-(4-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869208
11-[5-(3-chloro-4-methylphenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869967
(1S,9S)-11-[5-(2,4-dichlorophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98184544
(1R,9R)-11-[5-[2-chloro-5-(trifluoromethyl)phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98185015
(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163134960
(1R,9R)-11-(5-chloro-1-benzofuran-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98139696
11-(2,4-dimethyl-6-oxopyran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3589908
(1S,9S)-11-[3-[hydroxy(oxido)amino]phenyl]sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163123091
11-[5-[(2-chlorophenoxy)methyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869904
(1S,9R)-11-(2-methyl-4,5,6,7-tetrahydro-1-benzofuran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 18397832
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982725

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 163134100) is (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(-c2cccc(N([O-])O)c2)o1)N1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is JQAVOGMYYNBRFB-ZBFHGGJFSA-N. The full InChI is InChI=1S/C22H20N3O5/c26-21-6-2-5-18-16-9-14(12-24(18)21)11-23(13-16)22(27)20-8-7-19(30-20)15-3-1-4-17(10-15)25(28)29/h1-8,10,14,16,28H,9,11-13H2/q-1/t14-,16+/m1/s1.
What are the key properties of (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 406.42 g/mol, XLogP of 3.06, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[5-[3-[hydroxy(oxido)amino]phenyl]furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163134100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).