(1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C23H22N2O4 — CID 7143801

IUPAC(1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1
InChIInChI=1S/C23H22N2O4/c1-28-18-6-4-16(5-7-18)22(26)24-12-15-11-17(14-24)20-9-8-19(21-3-2-10-29-21)23(27)25(20)13-15/h2-10,15,17H,11-14H2,1H3/t15-,17+/m0/s1
InChIKeySVVJMUBZFCDOPS-DOTOQJQBSA-N
MW390.44 g/mol
LogP3.38
Rot. Bonds3

About (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 7143801) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID7143801
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name(1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCOc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1
InChIInChI=1S/C23H22N2O4/c1-28-18-6-4-16(5-7-18)22(26)24-12-15-11-17(14-24)20-9-8-19(21-3-2-10-29-21)23(27)25(20)13-15/h2-10,15,17H,11-14H2,1H3/t15-,17+/m0/s1
InChIKeySVVJMUBZFCDOPS-DOTOQJQBSA-N
XLogP3.38
TPSA64.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(1R,9R)-5-(furan-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 7143812
N-[(1R,9S)-11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]-2-phenylacetamide
CID 7156245
5-(4-methoxyphenyl)-11-(thiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133737
(1R,9R)-11-(1-acetylpiperidin-4-yl)-5-(furan-2-yl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163169343
5-(4-chlorophenyl)-11-(furan-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 78452176
(1R,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 7144093
(1S,9S)-11-(4-methoxybenzoyl)-3-(4-methoxyphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162818419
11-(4-fluorobenzoyl)-5-naphthalen-2-yl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 73133763
[3-[3-(furan-2-yl)-1,2,4-oxadiazol-5-yl]azetidin-1-yl]-(4-methoxyphenyl)methanone
CID 90508937
N-[11-(4-methoxybenzoyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]pyrazine-2-carboxamide
CID 78452004
(1R,9R)-11-(furan-2-carbonyl)-5-(4-methylsulfanylphenyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807065
(1R,9R)-3-(4-chlorophenyl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162807885

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 7143801) is (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is COc1ccc(C(=O)N2C[C@@H]3C[C@H](C2)c2ccc(-c4ccco4)c(=O)n2C3)cc1.
What is the InChIKey of (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is SVVJMUBZFCDOPS-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-28-18-6-4-16(5-7-18)22(26)24-12-15-11-17(14-24)20-9-8-19(21-3-2-10-29-21)23(27)25(20)13-15/h2-10,15,17H,11-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 390.44 g/mol, XLogP of 3.38, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-5-(furan-2-yl)-11-(4-methoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 7143801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).