tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate

C23H34N4O4 — CID 121346696

IUPACtert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCc1cccn2c(C(C)(C)NC(=O)C3CN(C(=O)OC(C)(C)C)CCCO3)nc(C)c12
InChIInChI=1S/C23H34N4O4/c1-15-10-8-12-27-18(15)16(2)24-20(27)23(6,7)25-19(28)17-14-26(11-9-13-30-17)21(29)31-22(3,4)5/h8,10,12,17H,9,11,13-14H2,1-7H3,(H,25,28)
InChIKeyJSYDZGAGRPDVDZ-UHFFFAOYSA-N
MW430.55 g/mol
LogP3.33
Rot. Bonds3

About tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate

tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate (PubChem CID 121346696) has the molecular formula C23H34N4O4 and a molecular weight of 430.55 g/mol. Its IUPAC name is tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
PubChem CID121346696
Molecular FormulaC23H34N4O4
Molecular Weight430.55 g/mol
Exact Mass430.26
IUPAC Nametert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
SMILESCc1cccn2c(C(C)(C)NC(=O)C3CN(C(=O)OC(C)(C)C)CCCO3)nc(C)c12
InChIInChI=1S/C23H34N4O4/c1-15-10-8-12-27-18(15)16(2)24-20(27)23(6,7)25-19(28)17-14-26(11-9-13-30-17)21(29)31-22(3,4)5/h8,10,12,17H,9,11,13-14H2,1-7H3,(H,25,28)
InChIKeyJSYDZGAGRPDVDZ-UHFFFAOYSA-N
XLogP3.33
TPSA85.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.55
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

tert-butyl 6-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
CID 121346698
tert-butyl (2S)-2-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)propan-2-ylcarbamoyl]morpholine-4-carboxylate
CID 121346719
tert-butyl 6-[2-(1-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123719543
tert-butyl 6-[2-(8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 123686398
tert-butyl (1R,5S)-6-[2-(1,3-diazatricyclo[6.3.1.04,12]dodeca-2,4(12),8,10-tetraen-2-yl)propan-2-ylcarbamoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 166949784
tert-butyl N-[2-(8-methyl-1-methylsulfanylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]carbamate
CID 163917548
tert-butyl morpholine-4-carboxylate;N-[2-(1-cyclopropyl-8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]formamide
CID 145079686
tert-butyl (1R,5S)-6-[3-methyl-3-[8-methyl-1-(trifluoromethyl)imidazo[1,5-a]pyridin-3-yl]butanoyl]-3-azabicyclo[3.1.0]hexane-3-carboxylate
CID 147691672
tert-butyl 9-[2-(1-cyclopropyl-8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-3,5-dihydro-2H-pyrido[4,3-f][1,4]oxazepine-4-carboxylate
CID 121339632
N-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-1-ethyl-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 123247051
tert-butyl 2-(cyclopropylcarbamoyl)morpholine-4-carboxylate
CID 59494690
tert-butyl 2-[(3-fluoro-4-methylphenyl)carbamoyl]morpholine-4-carboxylate
CID 153400231

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate?
The IUPAC name of tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate (CID 121346696) is tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate.
What is the SMILES notation for tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate?
The canonical SMILES for tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate is Cc1cccn2c(C(C)(C)NC(=O)C3CN(C(=O)OC(C)(C)C)CCCO3)nc(C)c12.
What is the InChIKey of tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate?
The InChIKey is JSYDZGAGRPDVDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H34N4O4/c1-15-10-8-12-27-18(15)16(2)24-20(27)23(6,7)25-19(28)17-14-26(11-9-13-30-17)21(29)31-22(3,4)5/h8,10,12,17H,9,11,13-14H2,1-7H3,(H,25,28).
What are the key properties of tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate?
tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate has a molecular weight of 430.55 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate is sourced from PubChem (CID 121346696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).