(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid

C16H16BrClN2O3 — CID 175178990

IUPAC(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
SMILESCC#Cc1cc2c(c(Cl)c1Br)OC[C@H]1CN(C(=O)O)CCN1C2
InChIInChI=1S/C16H16BrClN2O3/c1-2-3-10-6-11-7-19-4-5-20(16(21)22)8-12(19)9-23-15(11)14(18)13(10)17/h6,12H,4-5,7-9H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyJXXMEEBYMLWHMB-GFCCVEGCSA-N
MW399.67 g/mol
LogP3.03
Rot. Bonds

About (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid

(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid (PubChem CID 175178990) has the molecular formula C16H16BrClN2O3 and a molecular weight of 399.67 g/mol. Its IUPAC name is (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid.

Molecular Properties

Compound Name(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
PubChem CID175178990
Molecular FormulaC16H16BrClN2O3
Molecular Weight399.67 g/mol
Exact Mass398.00
IUPAC Name(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
SMILESCC#Cc1cc2c(c(Cl)c1Br)OC[C@H]1CN(C(=O)O)CCN1C2
InChIInChI=1S/C16H16BrClN2O3/c1-2-3-10-6-11-7-19-4-5-20(16(21)22)8-12(19)9-23-15(11)14(18)13(10)17/h6,12H,4-5,7-9H2,1H3,(H,21,22)/t12-/m1/s1
InChIKeyJXXMEEBYMLWHMB-GFCCVEGCSA-N
XLogP3.03
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.67
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid with MolForge

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Related Compounds

tert-butyl (4aR)-8-bromo-7-chloro-9-[2-(trimethyl-λ4-sulfanyl)ethynyl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 167133000
(4aR)-8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
CID 175182171
tert-butyl (4aR)-8-bromo-7-methyl-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684283
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
(4aR)-7-chloro-9-fluoro-8-[5-methyl-1-(oxan-2-yl)benzimidazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid
CID 175179871
tert-butyl (8R)-13-bromo-12-chloro-16-methyl-10-oxa-3,6,16,17-tetrazatetracyclo[9.7.0.03,8.014,18]octadeca-1(11),12,14,17-tetraene-6-carboxylate
CID 155684160
tert-butyl (4aR)-8-bromo-7-chloro-10-imidazol-1-yl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 155684550
(11R)-6-(trifluoromethyl)-9-oxa-1,4,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylic acid
CID 170428563
[(4aR)-7-chloro-8-(2-fluoro-6-hydroxyphenyl)-9-(2-trimethylsilylethynyl)-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepin-3-yl]-methylborinic acid
CID 164802238
(10,19-diethyl-7-hydroxy-14,18-dioxo-17-oxa-3,13-diazapentacyclo[11.8.0.02,11.04,9.015,20]henicosa-1(21),2,4(9),5,7,10,15(20)-heptaen-19-yl) N-[2-[2-[8-(2-chloro-6-hydroxyphenyl)-7-fluoro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carbonyl]prop-2-enoxycarbonyl-methylamino]ethyl]-N-methylcarbamate
CID 178153816
tert-butyl 7-chloro-9-fluoro-8-[7-fluoro-2-[(2-methylpropan-2-yl)oxycarbonylamino]-1,3-benzothiazol-4-yl]-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylate
CID 163361622
tert-butyl 4,7-dichloro-6-methyl-9-oxa-1,5,13-triazatricyclo[9.4.0.03,8]pentadeca-3(8),4,6-triene-13-carboxylate;ethane
CID 155684317

Frequently Asked Questions

What is the IUPAC name of (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
The IUPAC name of (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid (CID 175178990) is (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid.
What is the SMILES notation for (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
The canonical SMILES for (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid is CC#Cc1cc2c(c(Cl)c1Br)OC[C@H]1CN(C(=O)O)CCN1C2.
What is the InChIKey of (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
The InChIKey is JXXMEEBYMLWHMB-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H16BrClN2O3/c1-2-3-10-6-11-7-19-4-5-20(16(21)22)8-12(19)9-23-15(11)14(18)13(10)17/h6,12H,4-5,7-9H2,1H3,(H,21,22)/t12-/m1/s1.
What are the key properties of (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid?
(4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid has a molecular weight of 399.67 g/mol, XLogP of 3.03, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR)-8-bromo-7-chloro-9-prop-1-ynyl-1,2,4,4a,5,11-hexahydropyrazino[2,1-c][1,4]benzoxazepine-3-carboxylic acid is sourced from PubChem (CID 175178990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).