tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate

C17H20N2O3 — CID 155364156

IUPACtert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc3cccnc3c2C1
InChIInChI=1S/C17H20N2O3/c1-17(2,3)22-16(20)19-9-10-21-14-7-6-12-5-4-8-18-15(12)13(14)11-19/h4-8H,9-11H2,1-3H3
InChIKeyQRDXCKDAFSEMTQ-UHFFFAOYSA-N
MW300.36 g/mol
LogP3.36
Rot. Bonds

About tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate

tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate (PubChem CID 155364156) has the molecular formula C17H20N2O3 and a molecular weight of 300.36 g/mol. Its IUPAC name is tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate.

Molecular Properties

Compound Nametert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
PubChem CID155364156
Molecular FormulaC17H20N2O3
Molecular Weight300.36 g/mol
Exact Mass300.15
IUPAC Nametert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate
SMILESCC(C)(C)OC(=O)N1CCOc2ccc3cccnc3c2C1
InChIInChI=1S/C17H20N2O3/c1-17(2,3)22-16(20)19-9-10-21-14-7-6-12-5-4-8-18-15(12)13(14)11-19/h4-8H,9-11H2,1-3H3
InChIKeyQRDXCKDAFSEMTQ-UHFFFAOYSA-N
XLogP3.36
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.36
LogP ≤ 53.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670
6-O-benzyl 4-O-tert-butyl 3,5-dihydro-2H-1,4-benzoxazepine-4,6-dicarboxylate
CID 172799527
tert-butyl 8-hydroxy-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 59403455
tert-butyl 4-(7-bromoquinolin-8-yl)oxypiperidine-1-carboxylate
CID 68755012
tert-butyl 7-(2-chloroacetyl)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 86648172
tert-butyl 4-[4-(quinolin-8-ylsulfonylmethyl)benzoyl]piperazine-1-carboxylate
CID 159932067
tert-butyl 6-methyl-8-(trifluoromethylsulfonyloxy)-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate;ethane
CID 145004659
tert-butyl 4-(1-quinolin-7-ylethyl)piperazine-1-carboxylate
CID 142414052
tert-butyl 3-(quinolin-8-ylmethylamino)azetidine-1-carboxylate
CID 103740770
tert-butyl 3-(1,8-naphthyridin-2-yl)azetidine-1-carboxylate
CID 66641449
(2S)-4-[(2-methylpropan-2-yl)oxycarbonyl]-1-quinolin-8-ylsulfonylpiperazine-2-carboxylic acid
CID 68886387
15-[(2-methylpropan-2-yl)oxycarbonyl]-9-oxa-15-azatricyclo[15.3.1.03,8]henicosa-1(21),3(8),4,6,17,19-hexaene-5-carboxylic acid
CID 155992414

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate?
The IUPAC name of tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate (CID 155364156) is tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate.
What is the SMILES notation for tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate?
The canonical SMILES for tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate is CC(C)(C)OC(=O)N1CCOc2ccc3cccnc3c2C1.
What is the InChIKey of tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate?
The InChIKey is QRDXCKDAFSEMTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N2O3/c1-17(2,3)22-16(20)19-9-10-21-14-7-6-12-5-4-8-18-15(12)13(14)11-19/h4-8H,9-11H2,1-3H3.
What are the key properties of tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate?
tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate has a molecular weight of 300.36 g/mol, XLogP of 3.36, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9,11-dihydro-8H-pyrido[2,3-g][1,4]benzoxazepine-10-carboxylate is sourced from PubChem (CID 155364156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).