11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H21N3O4 — CID 3722278

IUPAC11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1
InChIInChI=1S/C22H21N3O4/c26-22-6-2-5-20-17-9-15(12-24(20)22)11-23(13-17)14-19-7-8-21(29-19)16-3-1-4-18(10-16)25(27)28/h1-8,10,15,17H,9,11-14H2
InChIKeyMPANFRBATGWFFA-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.64
Rot. Bonds4

About 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 3722278) has the molecular formula C22H21N3O4 and a molecular weight of 391.43 g/mol. Its IUPAC name is 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID3722278
Molecular FormulaC22H21N3O4
Molecular Weight391.43 g/mol
Exact Mass391.15
IUPAC Name11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=c1cccc2n1CC1CC2CN(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1
InChIInChI=1S/C22H21N3O4/c26-22-6-2-5-20-17-9-15(12-24(20)22)11-23(13-17)14-19-7-8-21(29-19)16-3-1-4-18(10-16)25(27)28/h1-8,10,15,17H,9,11-14H2
InChIKeyMPANFRBATGWFFA-UHFFFAOYSA-N
XLogP3.64
TPSA81.52 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

11-[5-(4-nitrophenyl)furan-2-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4869208
(1R,9S)-11-[[3-hydroxy-6-(hydroxymethyl)-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 154808800
5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
CID 4836044
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
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
11-(4-nitrophenyl)sulfonyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23933966
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
(1S,9S)-11-(naphthalen-2-ylmethyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117828
(1S,9R)-11-[[(2S)-oxiran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 927940
5-bromo-1,3-dimethyl-6-[(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)methyl]pyrimidine-2,4-dione
CID 163087249
(9R)-11-[[5-hydroxy-4-oxo-6-[(4-phenylpiperazin-1-yl)methyl]pyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665272
11-[[6-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-4-oxopyran-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 131665093

Frequently Asked Questions

What is the IUPAC name of 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 3722278) is 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=c1cccc2n1CC1CC2CN(Cc2ccc(-c3cccc([N+](=O)[O-])c3)o2)C1.
What is the InChIKey of 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MPANFRBATGWFFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N3O4/c26-22-6-2-5-20-17-9-15(12-24(20)22)11-23(13-17)14-19-7-8-21(29-19)16-3-1-4-18(10-16)25(27)28/h1-8,10,15,17H,9,11-14H2.
What are the key properties of 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 391.43 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 3722278), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).