(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C22H21N3O2 — CID 98206169

IUPAC(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(-n2cccc2)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H21N3O2/c26-21-5-3-4-20-18-12-16(14-25(20)21)13-24(15-18)22(27)17-6-8-19(9-7-17)23-10-1-2-11-23/h1-11,16,18H,12-15H2/t16-,18-/m1/s1
InChIKeyMPHAWNSWMWVQRN-SJLPKXTDSA-N
MW359.43 g/mol
LogP2.90
Rot. Bonds2

About (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 98206169) has the molecular formula C22H21N3O2 and a molecular weight of 359.43 g/mol. Its IUPAC name is (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID98206169
Molecular FormulaC22H21N3O2
Molecular Weight359.43 g/mol
Exact Mass359.16
IUPAC Name(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C(c1ccc(-n2cccc2)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C22H21N3O2/c26-21-5-3-4-20-18-12-16(14-25(20)21)13-24(15-18)22(27)17-6-8-19(9-7-17)23-10-1-2-11-23/h1-11,16,18H,12-15H2/t16-,18-/m1/s1
InChIKeyMPHAWNSWMWVQRN-SJLPKXTDSA-N
XLogP2.90
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.43
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

11-(3,4-dimethylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084357
(1R,9S)-11-(3,4-dimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 42235431
(1R,9S)-11-(1H-indole-6-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 99982725
11-(naphthalene-1-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084370
(1R,9S)-11-(3,4,5-trimethoxybenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 40817459
(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 124939274
6-[(1R,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carbonyl]-1H-pyrimidine-2,4-dione
CID 92919012
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-11-(2,2,2-trichloroacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 6574328
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
11-(2-cyclopentylacetyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 121084354
(1S,9R)-11-(3-aminopropanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 907523

Frequently Asked Questions

What is the IUPAC name of (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 98206169) is (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1ccc(-n2cccc2)cc1)N1C[C@H]2C[C@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is MPHAWNSWMWVQRN-SJLPKXTDSA-N. The full InChI is InChI=1S/C22H21N3O2/c26-21-5-3-4-20-18-12-16(14-25(20)21)13-24(15-18)22(27)17-6-8-19(9-7-17)23-10-1-2-11-23/h1-11,16,18H,12-15H2/t16-,18-/m1/s1.
What are the key properties of (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 359.43 g/mol, XLogP of 2.90, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9R)-11-(4-pyrrol-1-ylbenzoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 98206169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).