tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate

C22H32N4O5 — CID 159415596

IUPACtert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(N3CCC4(CCOCC4)C3)nc21
InChIInChI=1S/C22H32N4O5/c1-21(2,3)31-20(28)23-15-13-30-16-5-6-17(24-18(16)25(4)19(15)27)26-10-7-22(14-26)8-11-29-12-9-22/h5-6,15H,7-14H2,1-4H3,(H,23,28)/t15-/m0/s1
InChIKeyGEIJDJRBUJTFSQ-HNNXBMFYSA-N
MW432.52 g/mol
LogP2.34
Rot. Bonds2

About tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate

tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate (PubChem CID 159415596) has the molecular formula C22H32N4O5 and a molecular weight of 432.52 g/mol. Its IUPAC name is tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate
PubChem CID159415596
Molecular FormulaC22H32N4O5
Molecular Weight432.52 g/mol
Exact Mass432.24
IUPAC Nametert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate
SMILESCN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(N3CCC4(CCOCC4)C3)nc21
InChIInChI=1S/C22H32N4O5/c1-21(2,3)31-20(28)23-15-13-30-16-5-6-17(24-18(16)25(4)19(15)27)26-10-7-22(14-26)8-11-29-12-9-22/h5-6,15H,7-14H2,1-4H3,(H,23,28)/t15-/m0/s1
InChIKeyGEIJDJRBUJTFSQ-HNNXBMFYSA-N
XLogP2.34
TPSA93.23 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate?
The IUPAC name of tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate (CID 159415596) is tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate.
What is the SMILES notation for tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate?
The canonical SMILES for tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate is CN1C(=O)[C@@H](NC(=O)OC(C)(C)C)COc2ccc(N3CCC4(CCOCC4)C3)nc21.
What is the InChIKey of tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate?
The InChIKey is GEIJDJRBUJTFSQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C22H32N4O5/c1-21(2,3)31-20(28)23-15-13-30-16-5-6-17(24-18(16)25(4)19(15)27)26-10-7-22(14-26)8-11-29-12-9-22/h5-6,15H,7-14H2,1-4H3,(H,23,28)/t15-/m0/s1.
What are the key properties of tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate?
tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate has a molecular weight of 432.52 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[(3S)-5-methyl-7-(8-oxa-2-azaspiro[4.5]decan-2-yl)-4-oxo-2,3-dihydropyrido[3,2-b][1,4]oxazepin-3-yl]carbamate is sourced from PubChem (CID 159415596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).