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

C18H20N3O3- — CID 163134960

IUPAC(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cccc(N([O-])O)c2)C1
InChIInChI=1S/C18H20N3O3/c22-18-6-2-5-17-15-7-14(11-20(17)18)10-19(12-15)9-13-3-1-4-16(8-13)21(23)24/h1-6,8,14-15,23H,7,9-12H2/q-1/t14-,15-/m0/s1
InChIKeyLEERYVZYWQWREY-GJZGRUSLSA-N
MW326.38 g/mol
LogP2.16
Rot. Bonds3

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

(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 163134960) has the molecular formula C18H20N3O3- and a molecular weight of 326.38 g/mol. Its IUPAC name is (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID163134960
Molecular FormulaC18H20N3O3-
Molecular Weight326.38 g/mol
Exact Mass326.15
IUPAC Name(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cccc(N([O-])O)c2)C1
InChIInChI=1S/C18H20N3O3/c22-18-6-2-5-17-15-7-14(11-20(17)18)10-19(12-15)9-13-3-1-4-16(8-13)21(23)24/h1-6,8,14-15,23H,7,9-12H2/q-1/t14-,15-/m0/s1
InChIKeyLEERYVZYWQWREY-GJZGRUSLSA-N
XLogP2.16
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.38
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(1S,9S)-11-(naphthalen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117828
(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
(1S,9S)-11-[[4-(diethylamino)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117834
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
N-hydroxy-4-[[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]benzeneamine oxide
CID 163119922
11-[[(1S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 171157233
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
5-[[4-[hydroxy(oxido)amino]phenyl]methyl]-1,3-dimethyl-5-[[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]-1,3-diazinane-2,4,6-trione
CID 163134560
(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
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (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) is (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1C[C@H]1C[C@H]2CN(Cc2cccc(N([O-])O)c2)C1.
What is the InChIKey of (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LEERYVZYWQWREY-GJZGRUSLSA-N. The full InChI is InChI=1S/C18H20N3O3/c22-18-6-2-5-17-15-7-14(11-20(17)18)10-19(12-15)9-13-3-1-4-16(8-13)21(23)24/h1-6,8,14-15,23H,7,9-12H2/q-1/t14-,15-/m0/s1.
What are the key properties of (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 326.38 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[[3-[hydroxy(oxido)amino]phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 163134960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).