tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

C31H46N4O6 — CID 159153950

IUPACtert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(=O)[nH]c2CC1.CC(C)Oc1ccc2c(n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H26N2O3.C14H20N2O3/c1-12(2)21-15-7-6-13-8-10-19(11-9-14(13)18-15)16(20)22-17(3,4)5;1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h6-7,12H,8-11H2,1-5H3;4-5H,6-9H2,1-3H3,(H,15,17)
InChIKeyKJQPLQUBSNLKMT-UHFFFAOYSA-N
MW570.73 g/mol
LogP4.92
Rot. Bonds2

About tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate

tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (PubChem CID 159153950) has the molecular formula C31H46N4O6 and a molecular weight of 570.73 g/mol. Its IUPAC name is tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
PubChem CID159153950
Molecular FormulaC31H46N4O6
Molecular Weight570.73 g/mol
Exact Mass570.34
IUPAC Nametert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ccc(=O)[nH]c2CC1.CC(C)Oc1ccc2c(n1)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C17H26N2O3.C14H20N2O3/c1-12(2)21-15-7-6-13-8-10-19(11-9-14(13)18-15)16(20)22-17(3,4)5;1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h6-7,12H,8-11H2,1-5H3;4-5H,6-9H2,1-3H3,(H,15,17)
InChIKeyKJQPLQUBSNLKMT-UHFFFAOYSA-N
XLogP4.92
TPSA114.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.73
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 2-(1,1-difluoroethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 89260936
tert-butyl 2-(trifluoromethylsulfonyloxy)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006403
tert-butyl 2-(piperidine-1-carbonyl)-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 58006386
tert-butyl 4-[(3-amino-6-propan-2-yloxy-2-pyridinyl)amino]piperidine-1-carboxylate
CID 163381732
tert-butyl 2-(hydroxymethyl)-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 118681345
tert-butyl 4-(6-propan-2-yloxypyrimidin-4-yl)piperazine-1-carboxylate
CID 66748395
tert-butyl 2-[(3R)-2-amino-3-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-1-yl]-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate
CID 154220323
tert-butyl 2-(1-cyclobutylpiperidin-4-yl)oxy-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 46853880
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 3-oxo-2,5,6,8-tetrahydropyrido[3,4-c]pyridazine-7-carboxylate
CID 71711052
tert-butyl 3-bromo-2-oxo-1,5,7,8-tetrahydro-1,6-naphthyridine-6-carboxylate
CID 59756831
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate (CID 159153950) is tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ccc(=O)[nH]c2CC1.CC(C)Oc1ccc2c(n1)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
The InChIKey is KJQPLQUBSNLKMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3.C14H20N2O3/c1-12(2)21-15-7-6-13-8-10-19(11-9-14(13)18-15)16(20)22-17(3,4)5;1-14(2,3)19-13(18)16-8-6-10-4-5-12(17)15-11(10)7-9-16/h6-7,12H,8-11H2,1-5H3;4-5H,6-9H2,1-3H3,(H,15,17).
What are the key properties of tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate?
tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate has a molecular weight of 570.73 g/mol, XLogP of 4.92, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-oxo-5,6,8,9-tetrahydro-1H-pyrido[2,3-d]azepine-7-carboxylate;tert-butyl 2-propan-2-yloxy-5,6,8,9-tetrahydropyrido[2,3-d]azepine-7-carboxylate is sourced from PubChem (CID 159153950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).