(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

C20H28N2O3 — CID 161414334

IUPAC(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC[C@H]1COc2ccc(N3CCC4(CCOCC4)CC3)cc2N(C)C1=O
InChIInChI=1S/C20H28N2O3/c1-15-14-25-18-4-3-16(13-17(18)21(2)19(15)23)22-9-5-20(6-10-22)7-11-24-12-8-20/h3-4,13,15H,5-12,14H2,1-2H3/t15-/m0/s1
InChIKeyGLYJQKWLYBRLFO-HNNXBMFYSA-N
MW344.46 g/mol
LogP3.07
Rot. Bonds1

About (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one

(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (PubChem CID 161414334) has the molecular formula C20H28N2O3 and a molecular weight of 344.46 g/mol. Its IUPAC name is (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.

Molecular Properties

Compound Name(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
PubChem CID161414334
Molecular FormulaC20H28N2O3
Molecular Weight344.46 g/mol
Exact Mass344.21
IUPAC Name(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one
SMILESC[C@H]1COc2ccc(N3CCC4(CCOCC4)CC3)cc2N(C)C1=O
InChIInChI=1S/C20H28N2O3/c1-15-14-25-18-4-3-16(13-17(18)21(2)19(15)23)22-9-5-20(6-10-22)7-11-24-12-8-20/h3-4,13,15H,5-12,14H2,1-2H3/t15-/m0/s1
InChIKeyGLYJQKWLYBRLFO-HNNXBMFYSA-N
XLogP3.07
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The IUPAC name of (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one (CID 161414334) is (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one.
What is the SMILES notation for (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The canonical SMILES for (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is C[C@H]1COc2ccc(N3CCC4(CCOCC4)CC3)cc2N(C)C1=O.
What is the InChIKey of (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
The InChIKey is GLYJQKWLYBRLFO-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H28N2O3/c1-15-14-25-18-4-3-16(13-17(18)21(2)19(15)23)22-9-5-20(6-10-22)7-11-24-12-8-20/h3-4,13,15H,5-12,14H2,1-2H3/t15-/m0/s1.
What are the key properties of (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one?
(3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one has a molecular weight of 344.46 g/mol, XLogP of 3.07, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3,5-dimethyl-7-(3-oxa-9-azaspiro[5.5]undecan-9-yl)-2,3-dihydro-1,5-benzoxazepin-4-one is sourced from PubChem (CID 161414334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).