tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

C22H25N3O3 — CID 158129088

IUPACtert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncnc(Oc3ccc4c(c3)C=CC4)c2CC1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)25-11-9-18-19(10-12-25)23-14-24-20(18)27-17-8-7-15-5-4-6-16(15)13-17/h4,6-8,13-14H,5,9-12H2,1-3H3
InChIKeyFSNWJHTWKKJWIV-UHFFFAOYSA-N
MW379.46 g/mol
LogP4.17
Rot. Bonds2

About tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate

tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (PubChem CID 158129088) has the molecular formula C22H25N3O3 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
PubChem CID158129088
Molecular FormulaC22H25N3O3
Molecular Weight379.46 g/mol
Exact Mass379.19
IUPAC Nametert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate
SMILESCC(C)(C)OC(=O)N1CCc2ncnc(Oc3ccc4c(c3)C=CC4)c2CC1
InChIInChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)25-11-9-18-19(10-12-25)23-14-24-20(18)27-17-8-7-15-5-4-6-16(15)13-17/h4,6-8,13-14H,5,9-12H2,1-3H3
InChIKeyFSNWJHTWKKJWIV-UHFFFAOYSA-N
XLogP4.17
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 54.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate with MolForge

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Related Compounds

tert-butyl 4-[6-(1H-inden-5-yloxy)pyrimidin-4-yl]-3,4-dihydro-2H-pyridine-1-carboxylate
CID 159946396
tert-butyl 4-(2-methylpropoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599626
tert-butyl 4-(2-methoxyethoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 142599664
tert-butyl 4-(4-fluoro-2-nitrophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 169101079
tert-butyl 5-(5-amino-6-methoxypyrimidin-4-yl)oxy-1,3-dihydroisoindole-2-carboxylate
CID 146290935
tert-butyl 4-(2-chloro-4,6-difluorophenoxy)-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 175629416
3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydro-3-benzazepine-7-carboxylic acid
CID 19381592
tert-butyl 7-amino-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 11402789
tert-butyl 4-(6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl)piperazine-1-carboxylate
CID 143606979
tert-butyl 7-acetyl-1,2,4,5-tetrahydro-3-benzazepine-3-carboxylate
CID 18173273
tert-butyl 4-[1-[[3-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(trifluoromethyl)phenyl]carbamoyl]indol-5-yl]oxy-6,8-dihydro-5H-pyrido[3,4-d]pyrimidine-7-carboxylate
CID 59394706
tert-butyl 4-iodo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 130120542

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The IUPAC name of tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate (CID 158129088) is tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate.
What is the SMILES notation for tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The canonical SMILES for tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is CC(C)(C)OC(=O)N1CCc2ncnc(Oc3ccc4c(c3)C=CC4)c2CC1.
What is the InChIKey of tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
The InChIKey is FSNWJHTWKKJWIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N3O3/c1-22(2,3)28-21(26)25-11-9-18-19(10-12-25)23-14-24-20(18)27-17-8-7-15-5-4-6-16(15)13-17/h4,6-8,13-14H,5,9-12H2,1-3H3.
What are the key properties of tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate?
tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate has a molecular weight of 379.46 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(1H-inden-5-yloxy)-5,6,8,9-tetrahydropyrimido[4,5-d]azepine-7-carboxylate is sourced from PubChem (CID 158129088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).