(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

C21H30N4O3 — CID 97209968

IUPAC(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(CC(=O)N1CCOc3ccccc31)CCN2C
InChIInChI=1S/C21H30N4O3/c1-22-10-9-21(8-7-19(22)26)16-24(12-11-23(21)2)15-20(27)25-13-14-28-18-6-4-3-5-17(18)25/h3-6H,7-16H2,1-2H3/t21-/m0/s1
InChIKeyXEFWFXVAVGXUIQ-NRFANRHFSA-N
MW386.50 g/mol
LogP1.04
Rot. Bonds2

About (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one

(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (PubChem CID 97209968) has the molecular formula C21H30N4O3 and a molecular weight of 386.50 g/mol. Its IUPAC name is (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.

Molecular Properties

Compound Name(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
PubChem CID97209968
Molecular FormulaC21H30N4O3
Molecular Weight386.50 g/mol
Exact Mass386.23
IUPAC Name(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one
SMILESCN1CC[C@@]2(CCC1=O)CN(CC(=O)N1CCOc3ccccc31)CCN2C
InChIInChI=1S/C21H30N4O3/c1-22-10-9-21(8-7-19(22)26)16-24(12-11-23(21)2)15-20(27)25-13-14-28-18-6-4-3-5-17(18)25/h3-6H,7-16H2,1-2H3/t21-/m0/s1
InChIKeyXEFWFXVAVGXUIQ-NRFANRHFSA-N
XLogP1.04
TPSA56.33 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.50
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The IUPAC name of (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one (CID 97209968) is (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one.
What is the SMILES notation for (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The canonical SMILES for (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is CN1CC[C@@]2(CCC1=O)CN(CC(=O)N1CCOc3ccccc31)CCN2C.
What is the InChIKey of (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
The InChIKey is XEFWFXVAVGXUIQ-NRFANRHFSA-N. The full InChI is InChI=1S/C21H30N4O3/c1-22-10-9-21(8-7-19(22)26)16-24(12-11-23(21)2)15-20(27)25-13-14-28-18-6-4-3-5-17(18)25/h3-6H,7-16H2,1-2H3/t21-/m0/s1.
What are the key properties of (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one?
(6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one has a molecular weight of 386.50 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-4-[2-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-oxoethyl]-1,10-dimethyl-1,4,10-triazaspiro[5.6]dodecan-9-one is sourced from PubChem (CID 97209968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).