(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

C16H21N3O3 — CID 75529041

IUPAC(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCN(C)CC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C16H21N3O3/c1-17(2)10-15(20)18-8-7-13-11-22-16(21)19(13)14-6-4-3-5-12(14)9-18/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyPYHCXQYPCVBLGG-ZDUSSCGKSA-N
MW303.36 g/mol
LogP1.31
Rot. Bonds2

About (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one

(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (PubChem CID 75529041) has the molecular formula C16H21N3O3 and a molecular weight of 303.36 g/mol. Its IUPAC name is (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.

Molecular Properties

Compound Name(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
PubChem CID75529041
Molecular FormulaC16H21N3O3
Molecular Weight303.36 g/mol
Exact Mass303.16
IUPAC Name(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one
SMILESCN(C)CC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1
InChIInChI=1S/C16H21N3O3/c1-17(2)10-15(20)18-8-7-13-11-22-16(21)19(13)14-6-4-3-5-12(14)9-18/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1
InChIKeyPYHCXQYPCVBLGG-ZDUSSCGKSA-N
XLogP1.31
TPSA53.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.36
LogP ≤ 51.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The IUPAC name of (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one (CID 75529041) is (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one.
What is the SMILES notation for (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The canonical SMILES for (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is CN(C)CC(=O)N1CC[C@H]2COC(=O)N2c2ccccc2C1.
What is the InChIKey of (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
The InChIKey is PYHCXQYPCVBLGG-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H21N3O3/c1-17(2)10-15(20)18-8-7-13-11-22-16(21)19(13)14-6-4-3-5-12(14)9-18/h3-6,13H,7-11H2,1-2H3/t13-/m0/s1.
What are the key properties of (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one?
(6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one has a molecular weight of 303.36 g/mol, XLogP of 1.31, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-9-[2-(dimethylamino)acetyl]-4-oxa-2,9-diazatricyclo[9.4.0.02,6]pentadeca-1(15),11,13-trien-3-one is sourced from PubChem (CID 75529041), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).