propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

C24H30N2O4 — CID 127042610

IUPACpropan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIInChI=1S/C24H30N2O4/c1-5-17(4)29-15-23(27)26-21-9-7-6-8-18(21)10-11-19-12-13-20(14-22(19)26)25-24(28)30-16(2)3/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,25,28)
InChIKeyWPVFPWQKXIMKSR-UHFFFAOYSA-N
MW410.51 g/mol
LogP5.22
Rot. Bonds6

About propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate

propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (PubChem CID 127042610) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.

Molecular Properties

Compound Namepropan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
PubChem CID127042610
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Namepropan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate
SMILESCCC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21
InChIInChI=1S/C24H30N2O4/c1-5-17(4)29-15-23(27)26-21-9-7-6-8-18(21)10-11-19-12-13-20(14-22(19)26)25-24(28)30-16(2)3/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,25,28)
InChIKeyWPVFPWQKXIMKSR-UHFFFAOYSA-N
XLogP5.22
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.51
LogP ≤ 55.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The IUPAC name of propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate (CID 127042610) is propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate.
What is the SMILES notation for propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The canonical SMILES for propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is CCC(C)OCC(=O)N1c2ccccc2CCc2ccc(NC(=O)OC(C)C)cc21.
What is the InChIKey of propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
The InChIKey is WPVFPWQKXIMKSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-5-17(4)29-15-23(27)26-21-9-7-6-8-18(21)10-11-19-12-13-20(14-22(19)26)25-24(28)30-16(2)3/h6-9,12-14,16-17H,5,10-11,15H2,1-4H3,(H,25,28).
What are the key properties of propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate?
propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate has a molecular weight of 410.51 g/mol, XLogP of 5.22, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl N-[11-(2-butan-2-yloxyacetyl)-5,6-dihydrobenzo[b][1]benzazepin-2-yl]carbamate is sourced from PubChem (CID 127042610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).