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

C18H21N3O2 — CID 124939274

IUPAC(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)n1cccc1
InChIInChI=1S/C18H21N3O2/c1-13(19-7-2-3-8-19)18(23)20-10-14-9-15(12-20)16-5-4-6-17(22)21(16)11-14/h2-8,13-15H,9-12H2,1H3/t13-,14+,15-/m1/s1
InChIKeyNQAOSUDRUCMOQL-QLFBSQMISA-N
MW311.38 g/mol
LogP1.86
Rot. Bonds2

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

(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 124939274) has the molecular formula C18H21N3O2 and a molecular weight of 311.38 g/mol. Its IUPAC name is (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID124939274
Molecular FormulaC18H21N3O2
Molecular Weight311.38 g/mol
Exact Mass311.16
IUPAC Name(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESC[C@H](C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)n1cccc1
InChIInChI=1S/C18H21N3O2/c1-13(19-7-2-3-8-19)18(23)20-10-14-9-15(12-20)16-5-4-6-17(22)21(16)11-14/h2-8,13-15H,9-12H2,1H3/t13-,14+,15-/m1/s1
InChIKeyNQAOSUDRUCMOQL-QLFBSQMISA-N
XLogP1.86
TPSA47.24 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[1-oxo-1-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)propan-2-yl]azanium chloride
CID 44661639
(1S,9R)-11-[(2S)-2-aminopropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667831
(9S)-11-[(2R)-2-amino-4-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 131664942
(1R,9S)-11-[(2R)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 133141902
(1S,9R)-11-[(2S)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 44667928
(1R,9S)-11-[(2R)-2-amino-3-methylpentanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one;hydrochloride
CID 133141901
11-(2-phenylbutanoyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3466487
tert-butyl N-[(2S)-1-oxo-1-[(1S,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propan-2-yl]carbamate
CID 6576117
N-[(2R)-4-methyl-1-oxo-1-[(1S,9S)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]pentan-2-yl]acetamide
CID 98135176
(1R,9R)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 40542666
(1R,9S)-N-methyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
CID 163034267
11-[2-(4-oxoquinazolin-3-yl)propanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 4838591

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 124939274) is (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is C[C@H](C(=O)N1C[C@@H]2C[C@H](C1)c1cccc(=O)n1C2)n1cccc1.
What is the InChIKey of (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is NQAOSUDRUCMOQL-QLFBSQMISA-N. The full InChI is InChI=1S/C18H21N3O2/c1-13(19-7-2-3-8-19)18(23)20-10-14-9-15(12-20)16-5-4-6-17(22)21(16)11-14/h2-8,13-15H,9-12H2,1H3/t13-,14+,15-/m1/s1.
What are the key properties of (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 311.38 g/mol, XLogP of 1.86, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S)-11-[(2R)-2-pyrrol-1-ylpropanoyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 124939274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).