3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

C30H38N2O3 — CID 21418251

IUPAC3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CCCN3CCOC(c4ccccc4)(c4ccccc4)CC3)C1=O)C2(C)C
InChIInChI=1S/C30H38N2O3/c1-28(2)25-15-16-29(28,3)27(34)32(26(25)33)19-10-18-31-20-17-30(35-22-21-31,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,25H,10,15-22H2,1-3H3
InChIKeyCLKSIKLNFLNMST-UHFFFAOYSA-N
MW474.65 g/mol
LogP4.85
Rot. Bonds6

About 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione

3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (PubChem CID 21418251) has the molecular formula C30H38N2O3 and a molecular weight of 474.65 g/mol. Its IUPAC name is 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.

Molecular Properties

Compound Name3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
PubChem CID21418251
Molecular FormulaC30H38N2O3
Molecular Weight474.65 g/mol
Exact Mass474.29
IUPAC Name3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione
SMILESCC12CCC(C(=O)N(CCCN3CCOC(c4ccccc4)(c4ccccc4)CC3)C1=O)C2(C)C
InChIInChI=1S/C30H38N2O3/c1-28(2)25-15-16-29(28,3)27(34)32(26(25)33)19-10-18-31-20-17-30(35-22-21-31,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,25H,10,15-22H2,1-3H3
InChIKeyCLKSIKLNFLNMST-UHFFFAOYSA-N
XLogP4.85
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.65
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The IUPAC name of 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione (CID 21418251) is 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione.
What is the SMILES notation for 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The canonical SMILES for 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is CC12CCC(C(=O)N(CCCN3CCOC(c4ccccc4)(c4ccccc4)CC3)C1=O)C2(C)C.
What is the InChIKey of 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
The InChIKey is CLKSIKLNFLNMST-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H38N2O3/c1-28(2)25-15-16-29(28,3)27(34)32(26(25)33)19-10-18-31-20-17-30(35-22-21-31,23-11-6-4-7-12-23)24-13-8-5-9-14-24/h4-9,11-14,25H,10,15-22H2,1-3H3.
What are the key properties of 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione?
3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione has a molecular weight of 474.65 g/mol, XLogP of 4.85, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7,7-diphenyl-1,4-oxazepan-4-yl)propyl]-1,8,8-trimethyl-3-azabicyclo[3.2.1]octane-2,4-dione is sourced from PubChem (CID 21418251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).