2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

C16H19N3O2 — CID 46226101

IUPAC2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H19N3O2/c20-15-11-4-1-3-10-6-8-19(13(9-18-15)14(10)11)16(21)12-5-2-7-17-12/h1,3-4,12-13,17H,2,5-9H2,(H,18,20)/t12-,13?/m0/s1
InChIKeyCHASFUKBGGUFKP-UEWDXFNNSA-N
MW285.35 g/mol
LogP0.61
Rot. Bonds1

About 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one

2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (PubChem CID 46226101) has the molecular formula C16H19N3O2 and a molecular weight of 285.35 g/mol. Its IUPAC name is 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.

Molecular Properties

Compound Name2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
PubChem CID46226101
Molecular FormulaC16H19N3O2
Molecular Weight285.35 g/mol
Exact Mass285.15
IUPAC Name2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one
SMILESO=C1NCC2c3c(cccc31)CCN2C(=O)[C@@H]1CCCN1
InChIInChI=1S/C16H19N3O2/c20-15-11-4-1-3-10-6-8-19(13(9-18-15)14(10)11)16(21)12-5-2-7-17-12/h1,3-4,12-13,17H,2,5-9H2,(H,18,20)/t12-,13?/m0/s1
InChIKeyCHASFUKBGGUFKP-UEWDXFNNSA-N
XLogP0.61
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.35
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The IUPAC name of 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one (CID 46226101) is 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one.
What is the SMILES notation for 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The canonical SMILES for 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is O=C1NCC2c3c(cccc31)CCN2C(=O)[C@@H]1CCCN1.
What is the InChIKey of 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
The InChIKey is CHASFUKBGGUFKP-UEWDXFNNSA-N. The full InChI is InChI=1S/C16H19N3O2/c20-15-11-4-1-3-10-6-8-19(13(9-18-15)14(10)11)16(21)12-5-2-7-17-12/h1,3-4,12-13,17H,2,5-9H2,(H,18,20)/t12-,13?/m0/s1.
What are the key properties of 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one?
2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one has a molecular weight of 285.35 g/mol, XLogP of 0.61, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2S)-pyrrolidine-2-carbonyl]-2,11-diazatricyclo[7.3.1.05,13]trideca-5(13),6,8-trien-10-one is sourced from PubChem (CID 46226101), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).