11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H20ClN3O5 — CID 4967849

IUPAC11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc(-c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H20ClN3O5/c1-13-18(9-21(32-13)17-6-5-16(27(30)31)8-19(17)24)23(29)25-10-14-7-15(12-25)20-3-2-4-22(28)26(20)11-14/h2-6,8-9,14-15H,7,10-12H2,1H3
InChIKeyPUMNUWCPLQYGHN-UHFFFAOYSA-N
MW453.88 g/mol
LogP4.24
Rot. Bonds3

About 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4967849) has the molecular formula C23H20ClN3O5 and a molecular weight of 453.88 g/mol. Its IUPAC name is 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID4967849
Molecular FormulaC23H20ClN3O5
Molecular Weight453.88 g/mol
Exact Mass453.11
IUPAC Name11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCc1oc(-c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)N1CC2CC(C1)c1cccc(=O)n1C2
InChIInChI=1S/C23H20ClN3O5/c1-13-18(9-21(32-13)17-6-5-16(27(30)31)8-19(17)24)23(29)25-10-14-7-15(12-25)20-3-2-4-22(28)26(20)11-14/h2-6,8-9,14-15H,7,10-12H2,1H3
InChIKeyPUMNUWCPLQYGHN-UHFFFAOYSA-N
XLogP4.24
TPSA98.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.88
LogP ≤ 54.24
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
(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,9S)-11-(2-chloro-5-hydroxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 126815096
11-(2,4-dimethyl-6-oxopyran-3-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3589908
11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
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
(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
(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
5-nitro-2-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)benzaldehyde
CID 4836044
11-[[5-(3-nitrophenyl)furan-2-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3722278
(1R,9R)-11-(2-methylprop-2-enoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 50898091
(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

Frequently Asked Questions

What is the IUPAC name of 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4967849) is 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is Cc1oc(-c2ccc([N+](=O)[O-])cc2Cl)cc1C(=O)N1CC2CC(C1)c1cccc(=O)n1C2.
What is the InChIKey of 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is PUMNUWCPLQYGHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN3O5/c1-13-18(9-21(32-13)17-6-5-16(27(30)31)8-19(17)24)23(29)25-10-14-7-15(12-25)20-3-2-4-22(28)26(20)11-14/h2-6,8-9,14-15H,7,10-12H2,1H3.
What are the key properties of 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 453.88 g/mol, XLogP of 4.24, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 11-[5-(2-chloro-4-nitrophenyl)-2-methylfuran-3-carbonyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4967849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).