tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

C22H27ClN4O3 — CID 150330537

IUPACtert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN1Cc2cc(Cl)ccc2-c2c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)noc2C1
InChIInChI=1S/C22H27ClN4O3/c1-21(2,3)29-20(28)27-12-22(13-27)10-26(11-22)19-18-16-6-5-15(23)7-14(16)8-25(4)9-17(18)30-24-19/h5-7H,8-13H2,1-4H3
InChIKeyGPOOHQXXNOYCFO-UHFFFAOYSA-N
MW430.94 g/mol
LogP4.00
Rot. Bonds1

About tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate

tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (PubChem CID 150330537) has the molecular formula C22H27ClN4O3 and a molecular weight of 430.94 g/mol. Its IUPAC name is tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
PubChem CID150330537
Molecular FormulaC22H27ClN4O3
Molecular Weight430.94 g/mol
Exact Mass430.18
IUPAC Nametert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate
SMILESCN1Cc2cc(Cl)ccc2-c2c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)noc2C1
InChIInChI=1S/C22H27ClN4O3/c1-21(2,3)29-20(28)27-12-22(13-27)10-26(11-22)19-18-16-6-5-15(23)7-14(16)8-25(4)9-17(18)30-24-19/h5-7H,8-13H2,1-4H3
InChIKeyGPOOHQXXNOYCFO-UHFFFAOYSA-N
XLogP4.00
TPSA62.05 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.94
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The IUPAC name of tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate (CID 150330537) is tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate.
What is the SMILES notation for tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The canonical SMILES for tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is CN1Cc2cc(Cl)ccc2-c2c(N3CC4(CN(C(=O)OC(C)(C)C)C4)C3)noc2C1.
What is the InChIKey of tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
The InChIKey is GPOOHQXXNOYCFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN4O3/c1-21(2,3)29-20(28)27-12-22(13-27)10-26(11-22)19-18-16-6-5-15(23)7-14(16)8-25(4)9-17(18)30-24-19/h5-7H,8-13H2,1-4H3.
What are the key properties of tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate?
tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate has a molecular weight of 430.94 g/mol, XLogP of 4.00, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-(8-chloro-5-methyl-4,6-dihydro-[1,2]oxazolo[5,4-d][2]benzazepin-1-yl)-2,6-diazaspiro[3.3]heptane-2-carboxylate is sourced from PubChem (CID 150330537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).