(1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C14H21N3O — CID 153497042

IUPAC(1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1
InChIInChI=1S/C14H21N3O/c1-16(2)8-10-4-13-12-3-11(6-15-7-12)9-17(13)14(18)5-10/h4-5,11-12,15H,3,6-9H2,1-2H3/t11?,12-/m0/s1
InChIKeyZVCAGLIRHWFFLH-KIYNQFGBSA-N
MW247.34 g/mol
LogP0.62
Rot. Bonds2

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

(1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 153497042) has the molecular formula C14H21N3O and a molecular weight of 247.34 g/mol. Its IUPAC name is (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

Compound Name(1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
PubChem CID153497042
Molecular FormulaC14H21N3O
Molecular Weight247.34 g/mol
Exact Mass247.17
IUPAC Name(1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
SMILESCN(C)Cc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1
InChIInChI=1S/C14H21N3O/c1-16(2)8-10-4-13-12-3-11(6-15-7-12)9-17(13)14(18)5-10/h4-5,11-12,15H,3,6-9H2,1-2H3/t11?,12-/m0/s1
InChIKeyZVCAGLIRHWFFLH-KIYNQFGBSA-N
XLogP0.62
TPSA37.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The IUPAC name of (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 153497042) is (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.
What is the SMILES notation for (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The canonical SMILES for (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is CN(C)Cc1cc2n(c(=O)c1)CC1CNC[C@@H]2C1.
What is the InChIKey of (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
The InChIKey is ZVCAGLIRHWFFLH-KIYNQFGBSA-N. The full InChI is InChI=1S/C14H21N3O/c1-16(2)8-10-4-13-12-3-11(6-15-7-12)9-17(13)14(18)5-10/h4-5,11-12,15H,3,6-9H2,1-2H3/t11?,12-/m0/s1.
What are the key properties of (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?
(1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 247.34 g/mol, XLogP of 0.62, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-4-[(dimethylamino)methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 153497042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).