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

C33H41N3O6 — CID 165114585

IUPACtert-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
SMILESCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(C3=CCOCC3)ccnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O6/c1-21-18-24(22-9-14-35(15-10-22)30(37)41-32(2,3)4)19-27-28(21)40-20-26-25(23-11-16-39-17-12-23)8-13-34-29(26)36(27)31(38)42-33(5,6)7/h8-9,11,13,18-19H,10,12,14-17,20H2,1-7H3
InChIKeyUGZJLRAOKILCKD-UHFFFAOYSA-N
MW575.71 g/mol
LogP7.18
Rot. Bonds2

About 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

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 (PubChem CID 165114585) has the molecular formula C33H41N3O6 and a molecular weight of 575.71 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nametert-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
PubChem CID165114585
Molecular FormulaC33H41N3O6
Molecular Weight575.71 g/mol
Exact Mass575.30
IUPAC Nametert-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
SMILESCc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(C3=CCOCC3)ccnc1N2C(=O)OC(C)(C)C
InChIInChI=1S/C33H41N3O6/c1-21-18-24(22-9-14-35(15-10-22)30(37)41-32(2,3)4)19-27-28(21)40-20-26-25(23-11-16-39-17-12-23)8-13-34-29(26)36(27)31(38)42-33(5,6)7/h8-9,11,13,18-19H,10,12,14-17,20H2,1-7H3
InChIKeyUGZJLRAOKILCKD-UHFFFAOYSA-N
XLogP7.18
TPSA90.43 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500575.71
LogP ≤ 57.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 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 with MolForge

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Launch Full Analysis

Related Compounds

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 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 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 5-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]-3,6-dihydro-2H-pyridin-4-yl]-4-(1-methylpyrazol-4-yl)-5H-pyrido[3,2-c][1,5]benzoxazepine-11-carboxylate
CID 165114901
tert-butyl 4-pyridin-4-yl-3,6-dihydro-2H-pyridine-1-carboxylate;ethane
CID 144594549
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]-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-[6-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-methyl-3-pyridinyl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 67083201
tert-butyl 4-(2,3,4-trimethylphenyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 158431338
tert-butyl 6-(3,6-dihydro-2H-pyran-4-yl)-2,3-dihydroindole-1-carboxylate
CID 170628687
tert-butyl 4-(5-methyl-3-pyridinyl)-3,6-dihydro-2H-pyridine-1-carboxylate
CID 70915305
tert-butyl 7-methyl-9-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-4-yl]-4-thiomorpholin-4-yl-5H-pyrimido[5,4-c][1,5]benzoxazepine-11-carboxylate
CID 167142043

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2=CCN(C(=O)OC(C)(C)C)CC2)cc2c1OCc1c(C3=CCOCC3)ccnc1N2C(=O)OC(C)(C)C.
What is the InChIKey of 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?
The InChIKey is UGZJLRAOKILCKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N3O6/c1-21-18-24(22-9-14-35(15-10-22)30(37)41-32(2,3)4)19-27-28(21)40-20-26-25(23-11-16-39-17-12-23)8-13-34-29(26)36(27)31(38)42-33(5,6)7/h8-9,11,13,18-19H,10,12,14-17,20H2,1-7H3.
What are the key properties of 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?
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 has a molecular weight of 575.71 g/mol, XLogP of 7.18, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 165114585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).