tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

C21H23BrClN3O4 — CID 165114383

IUPACtert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)ccc2OCc2c1ncc(Cl)c2N1CCOCC1
InChIInChI=1S/C21H23BrClN3O4/c1-21(2,3)30-20(27)26-16-10-13(22)4-5-17(16)29-12-14-18(15(23)11-24-19(14)26)25-6-8-28-9-7-25/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyWTEKVDCNNNCYMV-UHFFFAOYSA-N
MW496.79 g/mol
LogP5.30
Rot. Bonds1

About tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 165114383) has the molecular formula C21H23BrClN3O4 and a molecular weight of 496.79 g/mol. Its IUPAC name is tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
PubChem CID165114383
Molecular FormulaC21H23BrClN3O4
Molecular Weight496.79 g/mol
Exact Mass495.06
IUPAC Nametert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
SMILESCC(C)(C)OC(=O)N1c2cc(Br)ccc2OCc2c1ncc(Cl)c2N1CCOCC1
InChIInChI=1S/C21H23BrClN3O4/c1-21(2,3)30-20(27)26-16-10-13(22)4-5-17(16)29-12-14-18(15(23)11-24-19(14)26)25-6-8-28-9-7-25/h4-5,10-11H,6-9,12H2,1-3H3
InChIKeyWTEKVDCNNNCYMV-UHFFFAOYSA-N
XLogP5.30
TPSA64.13 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.79
LogP ≤ 55.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114995
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]azepan-4-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115112
tert-butyl 9-[2-[1-[(2-methylpropan-2-yl)oxycarbonyl]azetidin-3-yl]pyrimidin-5-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114713
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-5-yl]-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114589
tert-butyl 4-morpholin-4-yl-9-[6-(prop-2-enoylamino)-3-pyridinyl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114815
tert-butyl 9-bromo-4-(1,1-dioxo-1,4-thiazinan-4-yl)-7-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114455
tert-butyl 12-methyl-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114181
tert-butyl 9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115247
tert-butyl 7-chloro-8-morpholin-4-yl-3,5-dihydro-2H-pyrido[3,2-f][1,4]oxazepine-4-carboxylate
CID 67279788
tert-butyl 4-chloro-7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114429
tert-butyl 12-cyano-14-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-7-morpholin-4-yl-10-oxa-2,4,13-triazatricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaene-2-carboxylate
CID 165114343
tert-butyl 6-morpholin-4-yl-3,5-dihydro-2H-1,4-benzoxazepine-4-carboxylate
CID 68578670

Frequently Asked Questions

What is the IUPAC name of tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The IUPAC name of tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (CID 165114383) is tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The canonical SMILES for tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is CC(C)(C)OC(=O)N1c2cc(Br)ccc2OCc2c1ncc(Cl)c2N1CCOCC1.
What is the InChIKey of tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The InChIKey is WTEKVDCNNNCYMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23BrClN3O4/c1-21(2,3)30-20(27)26-16-10-13(22)4-5-17(16)29-12-14-18(15(23)11-24-19(14)26)25-6-8-28-9-7-25/h4-5,10-11H,6-9,12H2,1-3H3.
What are the key properties of tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 496.79 g/mol, XLogP of 5.30, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 165114383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).