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

C16H21N3O2 — CID 15939924

IUPAC(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1CCCN1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H21N3O2/c20-15-5-2-6-18(15)11-17-8-12-7-13(10-17)14-3-1-4-16(21)19(14)9-12/h1,3-4,12-13H,2,5-11H2/t12-,13+/m1/s1
InChIKeyLKSHQROVPMJSQC-OLZOCXBDSA-N
MW287.36 g/mol
LogP0.85
Rot. Bonds2

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

(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 15939924) has the molecular formula C16H21N3O2 and a molecular weight of 287.36 g/mol. Its IUPAC name is (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID15939924
Molecular FormulaC16H21N3O2
Molecular Weight287.36 g/mol
Exact Mass287.16
IUPAC Name(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESO=C1CCCN1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2
InChIInChI=1S/C16H21N3O2/c20-15-5-2-6-18(15)11-17-8-12-7-13(10-17)14-3-1-4-16(21)19(14)9-12/h1,3-4,12-13H,2,5-11H2/t12-,13+/m1/s1
InChIKeyLKSHQROVPMJSQC-OLZOCXBDSA-N
XLogP0.85
TPSA45.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.36
LogP ≤ 50.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]acetic acid
CID 98202622
1-[[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]methyl]indole-2,3-dione
CID 163077537
3-[(1R,9R)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]propanoic acid
CID 98107825
(1R,9S)-11-[(2-hydroxyphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 767403
(1R,9S)-11-(111C)methyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 10655771
(1S,9S)-11-[(4-bromophenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 98117841
(1R,9S)-11-[(4-ethylphenyl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 23911018
11-[[4-(trifluoromethyl)phenyl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 146077830
4-(6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl)but-2-enoic acid
CID 3674354
(1S,9S)-11-phenacyl-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 162986453
(1S,9R)-11-[(3R)-3-hydroxy-2-oxobutyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 163008891
11-[4-oxo-4-(4-oxopiperidin-1-yl)but-2-enyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 3771510

Frequently Asked Questions

What is the IUPAC name of (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 15939924) is (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C1CCCN1CN1C[C@H]2C[C@@H](C1)c1cccc(=O)n1C2.
What is the InChIKey of (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is LKSHQROVPMJSQC-OLZOCXBDSA-N. The full InChI is InChI=1S/C16H21N3O2/c20-15-5-2-6-18(15)11-17-8-12-7-13(10-17)14-3-1-4-16(21)19(14)9-12/h1,3-4,12-13H,2,5-11H2/t12-,13+/m1/s1.
What are the key properties of (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 287.36 g/mol, XLogP of 0.85, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R)-11-[(2-oxopyrrolidin-1-yl)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 15939924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).