tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate

C26H31BrClN3O4 — CID 166870487

IUPACtert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
SMILESCC(C)c1ccccc1Nc1cc(Br)c(Cl)c2c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO2
InChIInChI=1S/C26H31BrClN3O4/c1-15(2)17-8-6-7-9-19(17)29-20-12-18(27)22(28)23-21(20)24(32)31-11-10-30(13-16(31)14-34-23)25(33)35-26(3,4)5/h6-9,12,15-16,29H,10-11,13-14H2,1-5H3
InChIKeyOZMZCPJXOYXEID-UHFFFAOYSA-N
MW564.91 g/mol
LogP6.42
Rot. Bonds3

About tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate

tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (PubChem CID 166870487) has the molecular formula C26H31BrClN3O4 and a molecular weight of 564.91 g/mol. Its IUPAC name is tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
PubChem CID166870487
Molecular FormulaC26H31BrClN3O4
Molecular Weight564.91 g/mol
Exact Mass563.12
IUPAC Nametert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
SMILESCC(C)c1ccccc1Nc1cc(Br)c(Cl)c2c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO2
InChIInChI=1S/C26H31BrClN3O4/c1-15(2)17-8-6-7-9-19(17)29-20-12-18(27)22(28)23-21(20)24(32)31-11-10-30(13-16(31)14-34-23)25(33)35-26(3,4)5/h6-9,12,15-16,29H,10-11,13-14H2,1-5H3
InChIKeyOZMZCPJXOYXEID-UHFFFAOYSA-N
XLogP6.42
TPSA71.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500564.91
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl (11R)-6,7-dichloro-4-[[(1R,5S)-3-methyl-3-azabicyclo[3.1.0]hexan-6-yl]amino]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166870526
tert-butyl (11R)-4-amino-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168821124
4-bromo-3-chloro-2-[[4-[(2-methylpropan-2-yl)oxycarbonyl]piperazin-2-yl]methoxy]-6-(2-propan-2-ylanilino)benzoic acid
CID 166870488
tert-butyl (7R)-12-bromo-11-chloro-9-oxa-2,5,15,17-tetrazatetracyclo[8.7.1.02,7.014,18]octadeca-1(17),10(18),11,13,15-pentaene-5-carboxylate
CID 142469001
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(4-methyl-2-propan-2-yl-3-pyridinyl)amino]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820358
tert-butyl (11R)-4-amino-6-chloro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820991
tert-butyl (11R)-6-chloro-4-fluoro-7-methyl-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3,5,7-triene-13-carboxylate
CID 168820302
tert-butyl (4aR)-10-amino-8-bromo-7-chloro-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684338
tert-butyl (11R)-7-chloro-4-(2,6-dimethyl-2,7-diazaspiro[3.5]nonan-7-yl)-6-(2-fluorophenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 166870798
tert-butyl (3R,4R)-3-fluoro-4-(2-propan-2-ylanilino)piperidine-1-carboxylate
CID 167457024
tert-butyl (11R)-4-[(8aR)-3,4,6,7,8,8a-hexahydro-1H-pyrrolo[1,2-a]pyrazin-2-yl]-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 168820863
tert-butyl (11R)-7-chloro-6-(2-fluoro-6-hydroxyphenyl)-4-[(3S)-3-methylmorpholin-4-yl]-2-oxo-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate
CID 163581482

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The IUPAC name of tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate (CID 166870487) is tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate.
What is the SMILES notation for tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The canonical SMILES for tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is CC(C)c1ccccc1Nc1cc(Br)c(Cl)c2c1C(=O)N1CCN(C(=O)OC(C)(C)C)CC1CO2.
What is the InChIKey of tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
The InChIKey is OZMZCPJXOYXEID-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31BrClN3O4/c1-15(2)17-8-6-7-9-19(17)29-20-12-18(27)22(28)23-21(20)24(32)31-11-10-30(13-16(31)14-34-23)25(33)35-26(3,4)5/h6-9,12,15-16,29H,10-11,13-14H2,1-5H3.
What are the key properties of tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate?
tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate has a molecular weight of 564.91 g/mol, XLogP of 6.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-bromo-7-chloro-11-oxo-10-(2-propan-2-ylanilino)-2,4,4a,5-tetrahydro-1H-pyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate is sourced from PubChem (CID 166870487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).