tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate

C18H18ClFN2O3 — CID 165114995

IUPACtert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
SMILESCc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ncc(F)c(Cl)c1CO2
InChIInChI=1S/C18H18ClFN2O3/c1-10-5-6-14-13(7-10)22(17(23)25-18(2,3)4)16-11(9-24-14)15(19)12(20)8-21-16/h5-8H,9H2,1-4H3
InChIKeyGMGFISKHHXDVKY-UHFFFAOYSA-N
MW364.80 g/mol
LogP5.15
Rot. Bonds

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

tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (PubChem CID 165114995) has the molecular formula C18H18ClFN2O3 and a molecular weight of 364.80 g/mol. Its IUPAC name is tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
PubChem CID165114995
Molecular FormulaC18H18ClFN2O3
Molecular Weight364.80 g/mol
Exact Mass364.10
IUPAC Nametert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
SMILESCc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ncc(F)c(Cl)c1CO2
InChIInChI=1S/C18H18ClFN2O3/c1-10-5-6-14-13(7-10)22(17(23)25-18(2,3)4)16-11(9-24-14)15(19)12(20)8-21-16/h5-8H,9H2,1-4H3
InChIKeyGMGFISKHHXDVKY-UHFFFAOYSA-N
XLogP5.15
TPSA51.66 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.80
LogP ≤ 55.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Related Compounds

tert-butyl 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114383
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 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 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 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 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 4-chloro-5-fluoropyrrolo[2,3-b]pyridine-1-carboxylate
CID 146296445
tert-butyl 8-(1,4-dioxan-2-yl)-3-fluoro-5,6-dihydropyrido[3,2-c][1,5]benzodiazepine-11-carboxylate
CID 129080716
tert-butyl 4-(2-chloro-5-fluoropyrimidin-4-yl)piperazine-1-carboxylate
CID 56763780
tert-butyl 4-[1-(2-fluoro-5-methylphenyl)piperidin-4-yl]piperidine-1-carboxylate
CID 24961069
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

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The IUPAC name of tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate (CID 165114995) is tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate.
What is the SMILES notation for tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The canonical SMILES for tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is Cc1ccc2c(c1)N(C(=O)OC(C)(C)C)c1ncc(F)c(Cl)c1CO2.
What is the InChIKey of tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
The InChIKey is GMGFISKHHXDVKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18ClFN2O3/c1-10-5-6-14-13(7-10)22(17(23)25-18(2,3)4)16-11(9-24-14)15(19)12(20)8-21-16/h5-8H,9H2,1-4H3.
What are the key properties of tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate?
tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate has a molecular weight of 364.80 g/mol, XLogP of 5.15, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-chloro-3-fluoro-9-methyl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate is sourced from PubChem (CID 165114995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).