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

C31H40N4O6 — CID 165114589

IUPACtert-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
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccc3c(c2)N(C(=O)OC(C)(C)C)c2nccc(N4CCOCC4)c2CO3)C1
InChIInChI=1S/C31H40N4O6/c1-30(2,3)40-28(36)34-13-7-8-22(19-34)21-9-10-26-25(18-21)35(29(37)41-31(4,5)6)27-23(20-39-26)24(11-12-32-27)33-14-16-38-17-15-33/h8-12,18H,7,13-17,19-20H2,1-6H3
InChIKeyWBEFKFLHGWURGP-UHFFFAOYSA-N
MW564.68 g/mol
LogP5.91
Rot. Bonds2

About 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

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 (PubChem CID 165114589) has the molecular formula C31H40N4O6 and a molecular weight of 564.68 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165114589
Molecular FormulaC31H40N4O6
Molecular Weight564.68 g/mol
Exact Mass564.29
IUPAC Nametert-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
SMILESCC(C)(C)OC(=O)N1CCC=C(c2ccc3c(c2)N(C(=O)OC(C)(C)C)c2nccc(N4CCOCC4)c2CO3)C1
InChIInChI=1S/C31H40N4O6/c1-30(2,3)40-28(36)34-13-7-8-22(19-34)21-9-10-26-25(18-21)35(29(37)41-31(4,5)6)27-23(20-39-26)24(11-12-32-27)33-14-16-38-17-15-33/h8-12,18H,7,13-17,19-20H2,1-6H3
InChIKeyWBEFKFLHGWURGP-UHFFFAOYSA-N
XLogP5.91
TPSA93.67 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.68
LogP ≤ 55.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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]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 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 9-bromo-3-chloro-4-morpholin-4-yl-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114383
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
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165115360
tert-butyl 5-pyridazin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate
CID 169312691
tert-butyl 4-(3,6-dihydro-2H-pyran-4-yl)-7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114585
tert-butyl 5-(4-bromo-3-fluorophenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 170717033

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)OC(=O)N1CCC=C(c2ccc3c(c2)N(C(=O)OC(C)(C)C)c2nccc(N4CCOCC4)c2CO3)C1.
What is the InChIKey of 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?
The InChIKey is WBEFKFLHGWURGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H40N4O6/c1-30(2,3)40-28(36)34-13-7-8-22(19-34)21-9-10-26-25(18-21)35(29(37)41-31(4,5)6)27-23(20-39-26)24(11-12-32-27)33-14-16-38-17-15-33/h8-12,18H,7,13-17,19-20H2,1-6H3.
What are the key properties of 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?
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 has a molecular weight of 564.68 g/mol, XLogP of 5.91, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165114589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).