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

C28H35N5O4 — CID 121339632

IUPACtert-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
SMILESCc1cccn2c(C(C)(C)NC(=O)c3nccc4c3OCCN(C(=O)OC(C)(C)C)C4)nc(C3CC3)c12
InChIInChI=1S/C28H35N5O4/c1-17-8-7-13-33-22(17)20(18-9-10-18)30-25(33)28(5,6)31-24(34)21-23-19(11-12-29-21)16-32(14-15-36-23)26(35)37-27(2,3)4/h7-8,11-13,18H,9-10,14-16H2,1-6H3,(H,31,34)
InChIKeyZWGAOJSQKQLTJU-UHFFFAOYSA-N
MW505.62 g/mol
LogP4.71
Rot. Bonds4

About 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

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 (PubChem CID 121339632) has the molecular formula C28H35N5O4 and a molecular weight of 505.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID121339632
Molecular FormulaC28H35N5O4
Molecular Weight505.62 g/mol
Exact Mass505.27
IUPAC Nametert-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
SMILESCc1cccn2c(C(C)(C)NC(=O)c3nccc4c3OCCN(C(=O)OC(C)(C)C)C4)nc(C3CC3)c12
InChIInChI=1S/C28H35N5O4/c1-17-8-7-13-33-22(17)20(18-9-10-18)30-25(33)28(5,6)31-24(34)21-23-19(11-12-29-21)16-32(14-15-36-23)26(35)37-27(2,3)4/h7-8,11-13,18H,9-10,14-16H2,1-6H3,(H,31,34)
InChIKeyZWGAOJSQKQLTJU-UHFFFAOYSA-N
XLogP4.71
TPSA98.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.62
LogP ≤ 54.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Related Compounds

tert-butyl morpholine-4-carboxylate;N-[2-(1-cyclopropyl-8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]formamide
CID 145079686
N-[2-(1-cyclopropyl-8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1,4-benzoxazepine-9-carboxamide
CID 121339293
N-[2-(1-cyclopropyl-8-methylindolizin-3-yl)propan-2-yl]-2,3,4,5-tetrahydropyrido[4,3-f][1,4]oxazepine-9-carboxamide
CID 137426644
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 2-[2-(1,8-dimethylimidazo[1,5-a]pyridin-3-yl)propan-2-ylcarbamoyl]-1,4-oxazepane-4-carboxylate
CID 121346696
tert-butyl N-[2-(8-methyl-1-methylsulfanylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]carbamate
CID 163917548
N-[2-(1-cyclopropyl-8-methylimidazo[1,5-a]pyridin-3-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide;N-[2-(8-methylquinazolin-4-yl)propan-2-yl]-3-azabicyclo[3.1.0]hexane-6-carboxamide
CID 177003778
tert-butyl 9-(pyrrolidine-1-carbonyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578725
tert-butyl 2-cyclopropyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine-6-carboxylate
CID 86767357
tert-butyl (2S)-2-[2-(8-methylimidazo[1,2-a]pyridin-3-yl)propan-2-ylcarbamoyl]morpholine-4-carboxylate
CID 121346719
tert-butyl 9-(2-methoxyphenyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578326
tert-butyl 9-(1,2-oxazol-4-yl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578732

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cccn2c(C(C)(C)NC(=O)c3nccc4c3OCCN(C(=O)OC(C)(C)C)C4)nc(C3CC3)c12.
What is the InChIKey of 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?
The InChIKey is ZWGAOJSQKQLTJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35N5O4/c1-17-8-7-13-33-22(17)20(18-9-10-18)30-25(33)28(5,6)31-24(34)21-23-19(11-12-29-21)16-32(14-15-36-23)26(35)37-27(2,3)4/h7-8,11-13,18H,9-10,14-16H2,1-6H3,(H,31,34).
What are the key properties of 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?
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 has a molecular weight of 505.62 g/mol, XLogP of 4.71, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 121339632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).