(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C19H21N3O5 — CID 98121638

IUPAC(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc([N+](=O)[O-])cc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O
InChIInChI=1S/C19H21N3O5/c1-27-17-7-15(22(25)26)6-14(19(17)24)11-20-8-12-5-13(10-20)16-3-2-4-18(23)21(16)9-12/h2-4,6-7,12-13,24H,5,8-11H2,1H3/t12-,13-/m0/s1
InChIKeyRZTWLPIREHVXKQ-STQMWFEESA-N
MW371.39 g/mol
LogP2.09
Rot. Bonds4

About (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98121638) has the molecular formula C19H21N3O5 and a molecular weight of 371.39 g/mol. Its IUPAC name is (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98121638
Molecular FormulaC19H21N3O5
Molecular Weight371.39 g/mol
Exact Mass371.15
IUPAC Name(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1cc([N+](=O)[O-])cc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O
InChIInChI=1S/C19H21N3O5/c1-27-17-7-15(22(25)26)6-14(19(17)24)11-20-8-12-5-13(10-20)16-3-2-4-18(23)21(16)9-12/h2-4,6-7,12-13,24H,5,8-11H2,1H3/t12-,13-/m0/s1
InChIKeyRZTWLPIREHVXKQ-STQMWFEESA-N
XLogP2.09
TPSA97.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.39
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'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-[(2,4-dimethoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 872939
(9R)-11-[(3-bromo-4-hydroxy-5-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 44657793
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1S,9R)-11-[[5-hydroxy-1-methyl-4-oxo-6-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754482
11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3722278
11-[(4-methoxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 2857346
(1R,9R)-11-[(5-chloro-2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7454125
N-(2,6-dichloro-4-nitrophenyl)-2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetamide
CID 98082944
(9R)-11-[[6-[(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)methyl]-5-hydroxy-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131664727
(1S,9R)-11-[[5-hydroxy-6-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]-1-methyl-4-oxo-2-pyridinyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 71754790
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
(2S,4R)-2-[4-methoxy-3-[[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]phenyl]-1,3-thiazolidine-4-carboxylic acid
CID 40838896

Frequently Asked Questions

What is the IUPAC name of (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98121638) is (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1cc([N+](=O)[O-])cc(CN2C[C@@H]3C[C@@H](C2)c2cccc(=O)n2C3)c1O.
What is the InChIKey of (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is RZTWLPIREHVXKQ-STQMWFEESA-N. The full InChI is InChI=1S/C19H21N3O5/c1-27-17-7-15(22(25)26)6-14(19(17)24)11-20-8-12-5-13(10-20)16-3-2-4-18(23)21(16)9-12/h2-4,6-7,12-13,24H,5,8-11H2,1H3/t12-,13-/m0/s1.
What are the key properties of (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 371.39 g/mol, XLogP of 2.09, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S)-11-[(2-hydroxy-3-methoxy-5-nitrophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98121638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).